benzyl 3-methylbutanoate

• ChemBase ID: 109732
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CC(C)CC(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: HVJKZICIMIWFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-methylbutanoate
• IUPAC Traditional name: benzyl 3-methylbutanoate
• Synonyms: BENZYL ISOVALERATE; Benzyl 3-methylbutyrate; Benzyl isovalerate; Isovaleric acid benzyl ester; 3-甲基丁酸苯甲酯; 异戊酸苄酯

Database IDs

• CAS Number: 103-38-8
• EC Number: 203-106-7
• MDL Number: MFCD00048348
• PubChem SID: 162095258; 24900672
• PubChem CID: 7651
• FEMA ID: 2152
• Council of Europe Number: 453
• Flavis Number: 9.458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.079145
• LogD (pH = 7.4): 3.079145
• Log P: 3.079145
• Molar Refractivity: 55.8019 cm^3
• Polarizability: 22.139572 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C/9 mmHg(lit.); 245°C
• Flash Point: >113 °C; >235.4 °F
• Density: 0.985; 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)
• Organoleptic: apple; herbaceous; pineapple

Safety Information

• RTECS: NY1415000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher
• Linear Formula: (CH3)2CHCH2CO2CH2C6H5

DETAILS

MP Biomedicals - 05212374

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W215201

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