methyl 4-methylpentanoate

• ChemBase ID: 148086
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CC(C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(C)C
• InChI: InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
• InChIKey: KBCOVKHULBZKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpentanoate
• IUPAC Traditional name: methyl 4-methylpentanoate
• Synonyms: Methyl isocaproate; Methyl 4-methylvalerate; 4-甲基戊酸甲酯

Database IDs

• CAS Number: 2412-80-8
• EC Number: 219-320-9
• MDL Number: MFCD00191236
• PubChem SID: 24901287; 162242263
• PubChem CID: 17008
• FEMA ID: 2721
• Council of Europe Number: 322
• Flavis Number: 9.432

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7992406
• LogD (pH = 7.4): 1.7992406
• Log P: 1.7992406
• Molar Refractivity: 35.7903 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140 °C(lit.)
• Flash Point: 102.2 °F; 39 °C
• Density: 0.888 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404(lit.)
• Organoleptic: pineapple; sweet

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-27-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥97%
• Grade: NI
• Linear Formula: (CH3)2CHCH2CH2CO2CH3

DETAILS

Sigma Aldrich - W272108

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum