ethyl 4-methylpentanoate

• ChemBase ID: 152546
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCOC(=O)CCC(C)C
• Canonical SMILES: CCOC(=O)CCC(C)C
• InChI: InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
• InChIKey: OFQRUTMGVBMTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylpentanoate
• IUPAC Traditional name: ethyl 4-methylpentanoate
• Synonyms: Ethyl isocaproate; Ethyl 4-methylpentanoate; Ethyl 4-methylvalerate; ETHYL 4-METHYLVALERATE; 4-甲基戊酸乙酯; 异己酸乙酯

Database IDs

• CAS Number: 25415-67-2
• EC Number: 246-955-9
• MDL Number: MFCD00042887
• Beilstein Number: 1747377
• PubChem SID: 24881168; 162246691
• PubChem CID: 117477

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1560485
• LogD (pH = 7.4): 2.1560485
• Log P: 2.1560485
• Molar Refractivity: 40.5389 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.868 g/mL at 20 °C(lit.)

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% (GC); 97%
• Linear Formula: (CH3)2CHCH2CH2COOC2H5

DETAILS

Sigma Aldrich - 58730

Packaging
25 mL in glass bottle