pentan-2-yl acetate

• ChemBase ID: 150695
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCC(C)OC(=O)C
• Canonical SMILES: CCCC(OC(=O)C)C
• InChI: InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
• InChIKey: GQKZRWSUJHVIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-2-yl acetate
• IUPAC Traditional name: 2-pentanol acetate
• Synonyms: 1-Methylbutyl acetate; 2-Pentyl acetat; sec.-Pentyl acetat; 2-Pentyl acetate; 1-甲基乙酸丁酯; 乙酸2-甲基丁酯; 乙酸仲戊酯; 2-乙酸戊酯

Database IDs

• CAS Number: 53496-15-4
• MDL Number: MFCD00027906
• PubChem SID: 162244856
• PubChem CID: 12278

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6630224
• LogD (pH = 7.4): 1.6630224
• Log P: 1.6630224
• Molar Refractivity: 35.7052 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: 1104
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• 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 1104 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: CH3COOCH(CH3)CH2CH2CH3