methyl 3-methylpentanoate

• ChemBase ID: 152821
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCC(C)CC(=O)OC
• Canonical SMILES: CCC(CC(=O)OC)C
• InChI: InChI=1S/C7H14O2/c1-4-6(2)5-7(8)9-3/h6H,4-5H2,1-3H3
• InChIKey: FHASOOYJUZKVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylpentanoate
• IUPAC Traditional name: methyl 3-methylpentanoate
• Synonyms: Methyl 3-methylpentanoate; Methyl 3-methylvalerate; 3-甲基-戊酸甲酯

Database IDs

• CAS Number: 2177-78-8
• MDL Number: MFCD00077824
• Beilstein Number: 1744678
• PubChem SID: 24885960; 162246964
• PubChem CID: 519891

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

• Flash Point: 105.8 °F; 41 °C
• Density: 0.88 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.405

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• 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: ≥97.0%
• Linear Formula: CH3CH2CH(CH3)CH2COOCH3

DETAILS

Sigma Aldrich - 69650

Packaging
10 mL in glass bottle