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Benzoic acid, propylester
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Name

Benzoic acid, propylester

 EINECS 219-020-8
CAS No. 2315-68-6 Density 1.024 g/cm3
PSA 26.30000 LogP 2.25340
Solubility 251.4mg/L(20 oC) Melting Point -51 °C
Formula C10H12O2 Boiling Point 231.389 °C at 760 mmHg
Molecular Weight 164.204 Flash Point 97.237 °C
Transport Information N/A Appearance Clear colorless liquid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2315-68-6 (PROPYL BENZOATE) Hazard Symbols N/A
Synonyms

NSC 229333;n-Propyl benzoate;Propyl benzoate;

Article Data 165

Benzoic acid, propylester Synthetic route

245758-34-3

benzoic acid (3-iodopropyl) ester

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With 2,6-dimethylpyridine; air; phenylsilane; In(OAc)3 In ethanol at 20℃; for 1.5h;100%
6065-69-6

3-bromopropyl benzoate

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With tri(2-furyl)germane; triethyl borane In tetrahydrofuran at 20℃; for 2h; Reduction;99%
With tri(2-furyl)germane; triethyl borane In tetrahydrofuran; hexane at 20℃; for 2h;99%
With air; triethyl borane; di-n-butylchlorogermane In tetrahydrofuran; hexane at 0 - 20℃; for 1h;99%
71-23-8

propan-1-ol

65-85-0

benzoic acid

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With alumina methanesulfonic acid at 80℃; for 0.133333h; Microwave irradiation;98%
With 1,3-benzothiazol-3-ium methanesulfonate at 110℃; for 8h;96.1%
With pyridine for 0.5h; Ambient temperature;94%
71-23-8

propan-1-ol

591-50-4

iodobenzene

201230-82-2

carbon monoxide

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With triethylamine at 80℃; for 16h; Schlenk technique; Inert atmosphere;95%
With 1,8-diazabicyclo[5.4.0]undec-7-ene at 80℃; for 4h;95%
With 1,8-diazabicyclo[5.4.0]undec-7-ene at 80℃; under 760.051 Torr; for 6h;93%
71-23-8

propan-1-ol

2902-69-4

2,2,2-trichloroacetophenone

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With N,N,N',N'',N'''-pentamethyldiethylenetriamine In neat (no solvent) at 20 - 25℃; for 12h;94%
With triethylamine In water; acetonitrile at 20℃;76%
With magnesium hydroxide
71-23-8

propan-1-ol

100-52-7

benzaldehyde

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With Oxone at 20℃; for 18h;94%
With perchloric acid; sodium percarbonate; vanadia for 1h; Cooling;88%
With tetrabutyl ammonium fluoride In acetonitrile for 5h; Electrochemical reaction;85%
540-54-5

1-Chloropropane

65-85-0

benzoic acid

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With 1,1'-(hexane-1,6-diyl)bis(1,8-diazabicyclo[5.4.0]undec-7-enium) dichlorine In ethanol; water at 70℃; for 2h; Green chemistry;93%
106-94-5

propyl bromide

65-85-0

benzoic acid

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With 3,3'-(2,2'-(hexane-1,6-diylbis(azanediyl))bis(2-oxoethane-2,1-diyl))bis(1-propyl-1H-benzo[d]imidazol-3-ium) chloride; triethylamine at 60℃; Reagent/catalyst; Temperature; Time;91%
With tetrabutylammomium bromide; potassium carbonate In water; benzene for 6h; Heating;84%
71-23-8

propan-1-ol

98-88-4

benzoyl chloride

2315-68-6

propyl benzoate

Conditions
ConditionsYield
With 1,4-diaza-bicyclo[2.2.2]octane for 0.133333h;90%
With tetralin at 150℃;
With tetrabutyl ammonium fluoride; triethylamine In N,N-dimethyl-formamide Mechanism;
With triethylamine In dichloromethane at 20℃; for 12h;
71-23-8

propan-1-ol

98-07-7

Benzotrichlorid

2315-68-6

propyl benzoate

Conditions
ConditionsYield
at 20℃; for 3h; UV-irradiation;90%
With C75H101BCoF2N8O14(1+)*ClO4(1-); N-ethyl-N,N-diisopropylamine for 24h; Irradiation;76%
Product distribution; Mechanism; Irradiation; liquid beam-mltiphoton ionization technique (focused laser 274 nm); intermediates were determined by MS;
With sulfuric acid
With heptamethyl cobyrinate perchlorate; tetrabutylammonium perchlorate at 20℃; Electrolysis;33 %Chromat.

Benzoic acid, propylester Specification

The Benzoic acid, propylester, with the CAS registry number 2315-68-6, is also known as n-Propyl benzoate. It belongs to the product categories of Organics; C10 to C11; Carbonyl Compounds; Esters. Its EINECS registry number is 219-020-8. This chemical's molecular formula is C10H12O2 and molecular weight is 164.2. Its IUPAC name is called propyl benzoate. When you are using this chemical, please be cautious about it. You must avoid contacting it with skin and eyes.

Physical properties of Benzoic acid, propylester: (1)ACD/LogP: 3.26; (2)ACD/LogD (pH 5.5): 3.26; (3)ACD/LogD (pH 7.4): 3.26; (4)ACD/BCF (pH 5.5): 176.43; (5)ACD/BCF (pH 7.4): 176.43; (6)ACD/KOC (pH 5.5): 1411.58; (7)ACD/KOC (pH 7.4): 1411.58; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.501; (11)Molar Refractivity: 47.29 cm3; (12)Molar Volume: 160.3 cm3; (13)Surface Tension: 35.6 dyne/cm; (14)Density: 1.024 g/cm3; (15)Flash Point: 97.2 °C; (16)Enthalpy of Vaporization: 46.81 kJ/mol; (17)Boiling Point: 231.4 °C at 760 mmHg; (18)Vapour Pressure: 0.0625 mmHg at 25°C.

Preparation: this chemical can be prepared by benzaldehyde and propan-1-ol. This reaction will need reagent vanadium pentoxide, sodium percarbonate and perchloric acid. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCOC(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
(3)InChIKey: UDEWPOVQBGFNGE-UHFFFAOYSA-N

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