5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl acetate

• ChemBase ID: 156225
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=CCC(COC(=O)C)C(=C)C)C
• Canonical SMILES: CC(=O)OCC(C(=C)C)CC=C(C)C
• InChI: InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3
• InChIKey: HYNGAVZPWWXQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl acetate
• IUPAC Traditional name: 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl acetate
• Synonyms: (±)-2-Isopropenyl-5-methyl-4-hexen-1-yl acetate; (±)-Lavandulol acetate; (±)-2-异丙烯基-5-甲基-4-己烯-1-基乙酸酯; (±)-乙酸熏衣草酯

Database IDs

• CAS Number: 25905-14-0
• MDL Number: MFCD00216731
• Beilstein Number: 1725269
• PubChem SID: 162250363; 24874839
• PubChem CID: 30247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.765939
• LogD (pH = 7.4): 2.765939
• Log P: 2.765939
• Molar Refractivity: 59.2857 cm^3
• Polarizability: 23.118528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 103 °C; 217 °F
• Density: 0.907 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.454

Safety Information

• German water hazard class: 3
• Safety Statements: 23-24/25

Product Information

• Purity: ≥98.5% (GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H20O2