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METHYL 4-N-DODECYLOXYBENZOATE, an organic compound belonging to the class of benzoic acid esters, is widely recognized for its versatile applications in various industries. It is characterized by its ability to provide fragrance, UV protection, and conditioning properties, while also being noted for its low toxicity and minimal environmental impact.

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  • 40654-49-7 Structure
  • Basic information

    1. Product Name: METHYL 4-N-DODECYLOXYBENZOATE
    2. Synonyms: METHYL 4-N-DODECYLOXYBENZOATE;METHYL 4-DODECYLOXYBENZOATE;RARECHEM AL BF 0564;4-(Dodecyloxy)benzoic acid methyl ester
    3. CAS NO:40654-49-7
    4. Molecular Formula: C20H32O3
    5. Molecular Weight: 320.47
    6. EINECS: N/A
    7. Product Categories: Acids & Esters;Anisoles, Alkyloxy Compounds & Phenylacetates
    8. Mol File: 40654-49-7.mol
    9. Article Data: 46
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 420 °C at 760 mmHg
    3. Flash Point: 178.6 °C
    4. Appearance: /
    5. Density: 0.962 g/cm3
    6. Vapor Pressure: 2.91E-07mmHg at 25°C
    7. Refractive Index: 1.486
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: METHYL 4-N-DODECYLOXYBENZOATE(CAS DataBase Reference)
    11. NIST Chemistry Reference: METHYL 4-N-DODECYLOXYBENZOATE(40654-49-7)
    12. EPA Substance Registry System: METHYL 4-N-DODECYLOXYBENZOATE(40654-49-7)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 40654-49-7(Hazardous Substances Data)

40654-49-7 Usage

Uses

Used in Cosmetic and Personal Care Industry:
METHYL 4-N-DODECYLOXYBENZOATE is used as an ingredient in cosmetic and personal care products for its fragrance, UV protection, and conditioning properties. It enhances the sensory experience and provides functional benefits to products such as sunscreens, lotions, and hair care products.
Used in Industrial and Household Products:
METHYL 4-N-DODECYLOXYBENZOATE is used as a component in the formulation of various industrial and household products, including cleaning agents and perfumes. Its versatility and low toxicity make it a preferred choice for these applications, contributing to the effectiveness and safety of the products.

Check Digit Verification of cas no

The CAS Registry Mumber 40654-49-7 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 4,0,6,5 and 4 respectively; the second part has 2 digits, 4 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 40654-49:
(7*4)+(6*0)+(5*6)+(4*5)+(3*4)+(2*4)+(1*9)=107
107 % 10 = 7
So 40654-49-7 is a valid CAS Registry Number.
InChI:InChI=1/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-17-23-19-15-13-18(14-16-19)20(21)22-2/h13-16H,3-12,17H2,1-2H3

40654-49-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name methyl 4-dodecoxybenzoate

1.2 Other means of identification

Product number -
Other names RARECHEM AL BF 0564

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:40654-49-7 SDS

40654-49-7Relevant articles and documents

Naphthoyl hydrazine organic gel factor as well as preparation method and application thereof

-

Paragraph 0062-0065, (2021/11/06)

The invention relates to a naphthoyl hydrazine organic gel factor and a preparation method and application thereof. Where n is-18; wherein n is-18. The alkoxy benzoic acid and the condensation agent are mixed into a mixed solution, naphthalene carbonylhydrazide is added and the condensation reaction is carried out, and the alkoxy benzoic acid and the condensation agent are subjected to condensation reaction and can be prepared by separation and purification. The organic gel factor is mixed with an organic solvent, is heated and dissolved in a sealed state, and after cooling, an organic gel with fluorine ion responsiveness can be obtained. Compared with the prior art, the preparation method has the advantages of simple preparation process, mild reaction conditions, good gel ability for various organic solvents such as methanol and ethanol, and the like. The fluorinion has a remarkable specific response to fluoride ions in a gel state, and shows a remarkable advantage in the aspect of fluorine ion detection.

Photoconductive bent-core liquid crystalline radicals with a paramagnetic polar switchable phase

Shivakumar, Kilingaru I.,Pociecha, Damian,Szczytko, Jacek,Kapu?ciński, Szymon,Monobe, Hirosato,Kaszyński, Piotr

supporting information, p. 1083 - 1088 (2020/02/05)

A series of self-organizing bent-core derivatives 1[12,n], containing a highly π-delocalized stable radical as the central angular structural element, is described. The planarity of the open-shell core permits efficient π-π stacking, which results in the formation of B2 and soft crystalline phases above 100 °C. Optical, XRD and dielectric analyses of 1[12,12] indicate that the ground state of the observed B2 phase is polar antiferroelectric of type SmCAPA exhibiting tristable electro-optical switching. SQUID and EPR measurements revealed strong antiferromagnetic spin-spin exchange interactions below the isotropic phase, which have been estimated at θ = -46 cm-1 with the Curie-Weiss law. Transient photoconductivity was observed in the B2 phase with a hole carrier mobility μh of 1.4 × 10-4 cm2 V-1 s-1

Synthesis of novel liquid crystalline and fire retardant molecules based on six-armed cyclotriphosphazene core containing Schiff base and amide linking units

Guan-Seng, Tay,Jamain, Zuhair,Khairuddean, Melati

, p. 28918 - 28934 (2020/08/25)

Nucleophilic substitution reaction between 4-hydroxybenzaldehyde and hexachlorocyclotriphosphazene, HCCP formed hexakis(4-formlyphenoxy)cyclotriphosphazene, 1. Intermediates 2a-e was formed from the alkylation reaction of methyl 4-hydroxybenzoate with alkyl bromide which further reduced to form benzoic acid intermediates. Further reaction of 2a-e and other substituted benzoic acid formed 3a-h, which then reduced to give subsequent amines, 4a-h. Other similar reaction was used to synthesis 4i. Condensation reaction between 1 and 4a-i yielded hexasubstituted cyclotriphosphazene compounds, 5a-i having Schiff base and amide linking units, and these compounds consist of different terminal substituents such as heptyl, nonyl, decyl, dodecyl, tetradecyl, hydroxy, carboxy, chloro, and nitro groups, respectively. Compound 5j with amino substituent at terminal end was formed from the reduction of 5i. All the intermediates and compounds were characterized using Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) and CHN elemental analysis. Mesophase texture of these compounds were determined using Polarized Optical Microscope (POM) and their mesophase transition were further confirmed using Differential Scanning Calorimetry (DSC). Only compounds 5a-e with alkoxy chains exhibited smectic A phase while other intermediates (1, 2a-e, 3a-h, and 4a-i) and final compounds (5f-j) are found to be non-mesogenic with no liquid crystal behaviour. The confirmation of the identity of the SmA phase was determined using XRD analysis. The study on the structure-properties relationship was conducted in order to determine the effect of the terminal group, length of the chains and linking units to the mesophase behaviour of the compounds. Moreover, the fire retardant properties of these compounds were determined using Limiting Oxygen Index (LOI) testing. Polyester resin with LOI value of 22.53% was used as matrix for moulding in the study. The LOI value increased to 24.71% when this polyester resin incorporated with 1 wt% of HCCP. Generally, all the final compounds showed a positive results with LOI value above 27% and the highest LOI value was belonged to compound 5i with 28.53%. The high thermal stability of the Schiff base molecules and the electron withdrawing group of the amide bonds and nitro group enhanced the fire retardant properties of this compound.

“Effect of the linking unit on the calamitic-shaped liquid crystal: a comparative study of two homologous series of benzoate and cinnamate linked compounds”

Kashyap, Dinesh,Patel, Sunil,Prajapat, Varsha,Sharma, Vinay,Vasava, Dilip

, p. 58 - 70 (2019/08/28)

Two homologous series based on three linking groups have been synthesized and well characterized by elemental analyses and spectroscopic techniques such as Fourier transform infrared [FT-IR] and proton magnetic resonance magnetic resonance [1H NMR] spectroscopy. The mesomorphic properties of these compounds were observed by using optical polarized microscopy (POM) and confirmed by differential scanning calorimetry (DSC) analysis. In this present investigation, we have synthesized two homologous series viz. (E)-4-(3-(4-(tetra decanoyloxy) phenyl) acryloyl) phenyl-4-n-alkoxy benzoate (Series-1) and 4-((E)-3-(4-(((E)-3-(4-n-alkoxy phenyl) acryloyl) oxy) phenyl)-3-oxo prop-1-en-1-yl) phenyl tetradecanoate (Series-2). Both of the series are differing with respect to the first linking group. All the homologous in following series displays LC properties on heating as well as cooling condition except first four homologous (C1 to C4) in series-1 and six homologous (C1 to C6) in series-2. To get more insights, the HOMO, LUMO studies are carried out which supports intramolecular charge transfer interactions in this class of mesogens.

“Synthesis, Mesomorphic and DFT Studies of Chalcone Derived Room Temperature Liquid Crystal with Presence of Lateral Nitro and N, N-Dimethyl Amino Terminal Group”

Shukla, Devendra K.,Sharma, Vinay S.,Prajapat, Varsha,Patel

, p. 8 - 26 (2019/10/14)

In this present article, we wish to report on the liquid-crystalline properties of chalcone-ester based homologous series of compounds having aliphatic chain length in n-alkoxy group (n = 1 to 10, 12, 14, 16, 18). The present series consisted thirteen compounds, in which comp.C1 and C2 shows nonliquid crystalline properties, while comp.C3 to C7 display SmC phase and comp.C8 to C18 exhibits only nematic phase. Textural pattern of presently synthesized compounds are schlieren and threaded type. All this compounds were well characterized by elemental analysis, FT-IR and 1H NMR. Phase transition temperatures of present synthesised compounds were determined by optical polarising microscopy (POM), differential scanning calorimetric (DSC). Detailed XRD investigation endorses the presence of the nematic phase in higher homologues and SmC phase in lower homologues. It is shown that chalcone with ester as linking unit favors a calamitic liquid crystalline behaviour in molecules. To get more insights, the DFT based HOMO, LUMO studies are carried out which supports intramolecular charge transfer interactions in this class of mesogens. Chalconyl ester based compounds C3 to C12 shows antibacterial as well as antifungal activity compared with corresponding standard drugs.

Perylene liquid crystals with multiple alkyl chains: Investigation of the influence of peripheral alkyl chain number on mesomorphic and photophysical properties

Zhu, Mingguang,Chen, Yongzhu,Guo, Hongyu,Yang, Fafu,Song, Xuchun

supporting information, p. 8998 - 9005 (2018/06/08)

Herein, a series of mesogenic perylene bisimide (PBI) dyes including 1,6,7,12-tetrachloroperylenebisimides 11a, 11b and 11c with 2, 4 and 6 peripheral alkyl chains at the imide positions and 1,6,7,12-tetra-p-nonylphenol bay-substituted perylene bisimides 12a, 12b and 12c with 6, 8 and 10 peripheral alkyl chains at both the imide and bay-positions were synthesized and characterized. The influence of multiple peripheral alkyl chains on the mesomorphic and photophysical properties was investigated. The results suggested that all of them possessed hexagonal columnar mesophases. The presence of more alkyl chains contributed to lower phase transition temperature and more orderly hexagonal mesophases. These novel perylene liquid crystals exhibited excellent fluorescence properties with fluorescence quantum yields of 0.90-0.96 in solution. The compounds 12a, 12b and 12c presented larger Stoke shifts and higher ΦF values than the compounds 11a, 11b and 11c; this indicated that more peripheral alkyl chains at both the imide and bay-positions contributed to the excellent fluorescence properties in both solution and thin films.

Synthesis, characterization, crystal structure and liquid crystal studies of some symmetric naphthalene derivative molecules

Srinivasa,Palakshamurthy,Devarajegowda,Hariprasad

, p. 620 - 626 (2018/09/18)

The synthesis of a series of symmetrical liquid crystals having naphthalene as the central rigid core and attached to long chain flexible 4′-alkoxybenzoate moiety at positions 2,6 - of the aromatic ring are reported. The mesophase behavior of the molecules was investigated using differential scanning calorimetry (DSC), polarizing optical microscopy (POM) and X-ray diffraction studies. The studies reveal that the synthesized compounds exhibit stable enantiotropic mesophase of Smectic A (SmA) and Nematic (N) phase. The mesophase appearance is independent of the length of the alkyl chain. The molecular structure was determined by single crystal X-ray diffraction technique. The derivative with n-heptyloxy- flexible chain crystallizes under triclinic, P1ˉspace group with unit cell dimension a = 5.569(3) ? b = 10.540(5) ? c = 15.254(9) ? α = 73.434(18)o, β = 80.807(19)o and γ = 82.02(2)o, V = 843.1(8) ?3. The dihedral angle between the naphthalene ring system and the benzoate moiety is 63.63(2)o.

New chalcone based liquid crystals with allylidene amino linking unit: Synthesis and characterization

Sharma, Vinay S.,Sharma, Anuj S.,Jadeja, Upendra H.,Suthar, Deepak

, p. 64 - 81 (2019/02/24)

In this study, the synthesis, structural characterization and mesomorphic properties of newly thirteen calamitic shaped compounds derived from allylidene amino chalcone and 4-n-alkoxy benzoyloxy benzoic acid. Comp.H1 to H3 exhibited nonliquid crystalline nature, while comp.H4 to comp.H18 displayed enantiotropical smectic C phase. Phase transition temperatures of present synthesised compounds were determined by optical polarising microscopy (POM), differential scanning calorimetric (DSC) and powder X-ray diffraction (PXRD) techniques. Thermal stabilities of smectic to isotropic phase are 150.0 °C and temperature range of mesophase is in decreasing order from comp.H3 to comp.H18 respectively. The presences of SmC phase are the type of broken fan and needle type in present synthesized series. It is also shown that presence of chalcone amino allylidene central linking group favors a calamitic liquid crystalline behaviour in molecules with lower member to higher member aliphatic side chain in alkoxy group (-OR).

λ-Shaped mesogens based on chalconyl ester core having variable side chain: Synthesis and characterisation

Sharma, Vinay S.,Suthar, Deepak,Sharma, Anuj S.

, p. 100 - 118 (2019/02/24)

In present study, we have synthesized two newly chalconyl-ester core LCs having variable side chain and fixed disubstituted butoxy group at another terminal end. All this compounds were well characterized by elemental analysis, FT-IR, 1H NMR. The mesomorphic properties of these compounds were observed by optical polarized light microscopy (POM) and also confirmed by using differential scanning calorimetry (DSC) and X-ray diffraction pattern (XRD). Detailed XRD investigation endorses the presence of the nematic phase in higher angle region and SmC phase in lower angle region. In addition, it is found that all the prepared materials display enantiotropic LCs phases except first four members in series-1 and first member in series-2. Thermal stability of SmC and nematic phase of series-1 is higher as compare to series-2. To get more insights, the DFT based HOMO, LUMO studies are carried out which supports intramolecular charge transfer interactions and stability in this class of mesogens.

Synthesis and liquid crystalline properties of novel fluorinated N-benzoyl thiourea compounds. Effect of perfluoroalkyl chains on the thermal behavior and smectic phases stability

Ili?, Monica,Micutz, Marin,Pasuk, Iuliana,Staicu, Teodora,C?rcu, Viorel

, p. 84 - 89 (2017/11/15)

A series of novel N-benzoyl-N’-aryl thiourea derivatives (BTU) bearing different number of alkoxy groups in terminal positions of benzoyl unit and a perfluorooctyl group on the other side have been designed and prepared. Their liquid crystalline properties were investigated by a combination of three techniques: polarizing optical microscopy (POM), differential scanning calorimetry (DSC) and variable-temperature powder X-ray diffraction (XRD). Their thermal stability was studied by thermogravimetric analysis (TG). It was found that only the compounds which have only one alkoxy chain attached to benzoyl unit, 1a and 1b, show calamitic mesomorphic behavior, with smectic A and C phases being displayed. The type and stability of these mesophases are greatly influenced by the alkyl chain length as well as by the presence of perfluorooctyl group. The clearing and the mesophase ranges are significantly increased with the incorporation of perfluoroalkyl chains when compared to non-fluorinated analogues, with almost 40 °C. The attachment of additional alkoxy groups on the benzoyl moiety led to a significant decrease of the clearing points and suppression of the mesogenic character.

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