Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

Isobutyl phenylacetate

Related Products

Hot Products

Name

Isobutyl phenylacetate

EINECS 203-007-9
CAS No. 102-13-6 Density 1 g/cm3
PSA 26.30000 LogP 2.42830
Solubility Insoluble in water, soluble in alcohol and ether Melting Point N/A
Formula C12H16O2 Boiling Point 247 °C at 760 mmHg
Molecular Weight 192.258 Flash Point 100.7 °C
Transport Information N/A Appearance Colorless liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 102-13-6 (Phenylacetic acid isobutyl ester) Hazard Symbols IrritantXi
Synonyms

2-Methylpropyl benzeneacetate;2-Methylpropyl phenylacetate;AI3-01969;Acetic acid, phenyl-, isobutyl ester;CCRIS 7324;Isobutyl alpha-toluate;Phenylacetic acid, isobutyl ester;UNII-2QK898564G;NSC 6602;Acetic acid, phenyl-, isobutyl ester (6CI,8CI);

Article Data 11

Isobutyl phenylacetate Specification

The Isobutyl phenylacetate with CAS registry number of 102-13-6 is also known as Benzeneacetic acid,2-methylpropyl ester. The IUPAC name is 2-Methylpropyl 2-phenylacetate. It belongs to product categories of Alphabetical Listings; Flavors and Fragrances; I-L. Its EINECS registry number is 203-007-9. In addition, the formula is C12H16O2 and the molecular weight is 192.26. This chemical is a colorless liquid that insoluble in water but soluble in alcohol and ether. It may cause inflammation to the skin or other mucous membranes and should be sealed in ventilated, cool room away from fire, heat and oxidants. What's mroe, it is mainly used for the preparation of various types of flavors.

Physical properties about Isobutyl phenylacetate are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 216.67; (6)ACD/BCF (pH 7.4): 216.67; (7)ACD/KOC (pH 5.5): 1635.2; (8)ACD/KOC (pH 7.4): 1635.2; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.495; (12)Molar Refractivity: 56.06 cm3; (13)Molar Volume: 192.1 cm3; (14)Surface Tension: 34.3 dyne/cm; (15)Density: 1 g/cm3; (16)Flash Point: 100.7 °C; (17)Enthalpy of Vaporization: 48.41 kJ/mol; (18)Boiling Point: 247 °C at 760 mmHg; (19)Vapour Pressure: 0.0263 mmHg at 25 °C.

Preparation of Isobutyl phenylacetate: it is prepared by esterification reaction of benzeneacetic acid with isobutanol in the presence of concentrated sulfuric acid or dry hydrogen chloride gas. It also can be prepared by reaction of phenylacetonitrile with 2-methyl-propan-1-ol. This reaction needs reagent H2O and solvent 1,2-dimethoxy-ethane at the temperature of 180 °C for 24 hours. The yield is about 57 %.

Isobutyl phenylacetate is prepared by reaction of phenylacetonitrile with 2-methyl-propan-1-ol.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)COC(=O)CC1=CC=CC=C1
2. InChI: InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
3. InChIKey: RJASFPFZACBKBE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 811, 1975.

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 102-13-6