3-methylbutyl benzoate

• ChemBase ID: 123428
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(c1ccccc1)OCCC(C)C
• Canonical SMILES: CC(CCOC(=O)c1ccccc1)C
• InChI: InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: MLLAPOCBLWUFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl benzoate
• IUPAC Traditional name: 1-butanol, 3-methyl-, benzoate
• Synonyms: isopentyl benzoate; Isoamyl benzoate; 苯甲酸异戊酯

Database IDs

• CAS Number: 94-46-2
• EC Number: 202-334-4
• MDL Number: MFCD00026515
• PubChem SID: 24900826; 162217781
• PubChem CID: 7193
• FEMA ID: 2058
• Council of Europe Number: 562
• Flavis Number: 9.755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.587641
• LogD (pH = 7.4): 3.587641
• Log P: 3.587641
• Molar Refractivity: 56.5055 cm^3
• Polarizability: 22.115297 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261-262 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.99 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)
• Organoleptic: sweet

Safety Information

• RTECS: DH3078000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; 95+%
• Grade: Kosher; NI
• Compostion: isoamyl benzoate, 70%
• Impurities: 30% 2-methylbutyl benzoate
• Linear Formula: C6H5CO2CH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W205818

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