octyl 3-methylbutanoate

• ChemBase ID: 150038
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCCOC(=O)CC(C)C
• Canonical SMILES: CCCCCCCCOC(=O)CC(C)C
• InChI: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
• InChIKey: FUBGRVHGQADOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 3-methylbutanoate
• IUPAC Traditional name: octyl 3-methylbutanoate
• Synonyms: n-Octyl-3-methyl butyrate; Octyl isovalerate; 异戊酸正辛酯; 异戊酸辛酯

Database IDs

• CAS Number: 7786-58-5
• EC Number: 232-100-7
• MDL Number: MFCD00072183
• PubChem SID: 24901192; 162244200
• PubChem CID: 228769
• FEMA ID: 2814
• Council of Europe Number: 446
• Flavis Number: 9.451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4568458
• LogD (pH = 7.4): 4.4568458
• Log P: 4.4568458
• Molar Refractivity: 63.4669 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 249-251 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.862 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)
• Organoleptic: honey; rose

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Grade: NI
• Linear Formula: (CH3)2CHCH2CO2(CH2)7CH3

DETAILS

Sigma Aldrich - W281409

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum