2-methylbutyl acetate pentyl acetate

• ChemBase ID: 151249
• Molecular Formular: C14H28O4
• Molecular Mass: 260.36972
• Monoisotopic Mass: 260.19875938
• SMILES: CCCCCOC(=O)C.CCC(C)COC(=O)C
• Canonical SMILES: CCC(COC(=O)C)C.CCCCCOC(=O)C
• InChI: InChI=1S/2C7H14O2/c1-4-6(2)5-9-7(3)8;1-3-4-5-6-9-7(2)8/h6H,4-5H2,1-3H3;3-6H2,1-2H3
• InChIKey: LSUIXWQPOJYELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutyl acetate pentyl acetate
• IUPAC Traditional name: amyl acetate β-methylbutyl acetate
• Synonyms: Pentyl acetate; Amyl acetate, mixture of isomers; 乙酸戊酯; 乙酸戊酯，异构体混合物

Database IDs

• CAS Number: 1173022-93-9
• MDL Number: MFCD09039269
• PubChem SID: 162245405; 24853635
• PubChem CID: 16211617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6910161
• LogD (pH = 7.4): 1.6910161
• Log P: 1.6910161
• Molar Refractivity: 35.8874 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 37 °C; 98.6 °F
• Density: 0.876 g/mL at 25 °C
• Refractive Index: n20/D 1.402

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1104
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1104 3/PG 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H14O2

DETAILS

Sigma Aldrich - 227471

Packaging
1, 2.5 L in glass bottle
5 mL in glass bottle