methyl 2-methylpentanoate

• ChemBase ID: 148137
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCC(C)C(=O)OC
• Canonical SMILES: CCCC(C(=O)OC)C
• InChI: InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3
• InChIKey: ZTULNMNIVVMLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylpentanoate
• IUPAC Traditional name: methyl 2-methylpentanoate
• Synonyms: Methyl 2-methylpentanoate; Methyl 2-methylpentanoate; 2-Methylvaleric acid methyl ester; Methyl 2-methylvalerate; 2-甲基戊酸甲酯

Database IDs

• CAS Number: 2177-77-7
• EC Number: 218-543-9
• MDL Number: MFCD00036653
• PubChem SID: 162242314; 24901851
• PubChem CID: 519890
• FEMA ID: 3707
• Flavis Number: 9.549

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0552077
• LogD (pH = 7.4): 2.0552077
• Log P: 2.0552077
• Molar Refractivity: 35.8162 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: 45 °C/0.2 mmHg(lit.); 85°C/18mm
• Flash Point: 29 °C; 35°C(95°F); 84.2 °F
• Density: 0.878 g/mL at 25 °C(lit.); 0.88
• Refractive Index: 1.403; n20/D 1.403(lit.)
• Organoleptic: hazelnut; fruity

Safety Information

• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥98%; 98%
• Linear Formula: CH3CH2CH2CH(CH3)CO2CH3

DETAILS

Sigma Aldrich - W370703

Packaging
1 sample in glass bottle