benzyl propanoate

• ChemBase ID: 110085
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CCC(=O)OCc1ccccc1
• Canonical SMILES: CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: VHOMAPWVLKRQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl propanoate
• IUPAC Traditional name: benzyl propionate
• Synonyms: BENZYL PROPIONATE; Benzyl propionate; Propionic acid benzyl ester; 丙酸苄酯; 苄基 丙酸酯

Database IDs

• CAS Number: 122-63-4
• EC Number: 204-559-3
• MDL Number: MFCD00027003
• Beilstein Number: 2046122
• PubChem SID: 162095562; 24900887; 24900886
• PubChem CID: 31219
• FEMA ID: 2150
• Council of Europe Number: 413
• Flavis Number: 9.132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3475573
• LogD (pH = 7.4): 2.3475573
• Log P: 2.3475573
• Molar Refractivity: 46.6523 cm^3
• Polarizability: 18.452393 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223°C
• Boiling Point: 222 °C(lit.); 222°C
• Flash Point: 101°C(213°F); 204.8 °F; 96 °C
• Density: 1.027; 1.03 g/mL at 25 °C(lit.)
• Refractive Index: 1.4970; n20/D 1.497(lit.)
• Organoleptic: apple; banana; berry; jam; jasmine; fruity; strawberry; sweet; berry; jasmine; sweet

Safety Information

• RTECS: UA2537603
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 99%
• Grade: FG; Kosher; natural; NI
• Linear Formula: C2H5CO2CH2C6H5

DETAILS

MP Biomedicals - 05213683

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W215007

Biochem/physiol Actions
Taste at 30 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - W215015

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle