2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate

• ChemBase ID: 145838
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)OC(C1CCC(=CC1)C)(C)C
• InChI: InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3
• InChIKey: SMQUXKIIXFOJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
• IUPAC Traditional name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
• Synonyms: p-menth-1-en-8-yl-isobutyrate; Terpinyl isobutyrate, mixture of isomers; 2-甲基-丙酸-1-甲基-1-(4-甲基-3-环己烯-1-基)乙酯

Database IDs

• CAS Number: 7774-65-4
• EC Number: 231-878-5
• MDL Number: MFCD00083088
• PubChem SID: 24901449; 162240040
• PubChem CID: 522673
• FEMA ID: 3050
• Council of Europe Number: 300
• Flavis Number: 9.425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8589451
• LogD (pH = 7.4): 3.8589451
• Log P: 3.8589451
• Molar Refractivity: 66.8148 cm^3
• Polarizability: 26.312052 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242 °C(lit.)
• Density: 0.943 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)
• Organoleptic: fatty; pepper; spicy

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥85%
• Empirical Formula (Hill Notation): C14H24O2

DETAILS

Sigma Aldrich - W305006

Packaging
1 sample in glass bottle