benzyl butanoate

• ChemBase ID: 110263
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCCC(=O)OCc1ccccc1
• Canonical SMILES: CCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
• InChIKey: VONGZNXBKCOUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl butanoate
• IUPAC Traditional name: benzyl butanoate
• Synonyms: Butyric acid benzyl ester; BENZYL-n-BUTYRATE; Benzyl butyrate; 苄基丁酸酯; 丁酸苄酯

Database IDs

• CAS Number: 103-37-7
• EC Number: 203-105-1
• MDL Number: MFCD00027133
• Beilstein Number: 2047625
• PubChem SID: 24900880; 24900879; 162096381
• PubChem CID: 7650
• FEMA ID: 2140
• Council of Europe Number: 277
• Flavis Number: 9.051

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.792126
• LogD (pH = 7.4): 2.792126
• Log P: 2.792126
• Molar Refractivity: 51.2533 cm^3
• Polarizability: 20.295694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240 °C(lit.); 240°C
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.009; 1.009 g/mL at 25 °C(lit.)
• Refractive Index: 1.4930; n20/D 1.494(lit.)
• Organoleptic: apricot; berry; butter; cheese; jasmine; fruity; peach; pear; plum; floral; plum

Safety Information

• RTECS: ES7350000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: CH3CH2CH2CO2CH2C6H5

DETAILS

MP Biomedicals - 05214309

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W214019

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

Sigma Aldrich - W214000

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum