pentyl 3-methylbutanoate

• ChemBase ID: 156609
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCOC(=O)CC(C)C
• Canonical SMILES: CCCCCOC(=O)CC(C)C
• InChI: InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
• InChIKey: QURFFFCYNQXLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 3-methylbutanoate
• IUPAC Traditional name: pentyl 3-methylbutanoate
• Synonyms: Pentyl isovalerate; 异戊酸戊酯

Database IDs

• CAS Number: 25415-62-7
• EC Number: 246-954-3
• MDL Number: MFCD00048848
• Beilstein Number: 1904595
• PubChem SID: 162250746; 24887035
• PubChem CID: 95978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1231396
• LogD (pH = 7.4): 3.1231396
• Log P: 3.1231396
• Molar Refractivity: 49.6639 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 156.2 °F; 69 °C
• Density: 0.858 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.414

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.7% (GC)
• Grade: puriss. p.a.; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH2COO(CH2)4CH3