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

• ChemBase ID: 137058
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: CCC(=O)OC(C)(C)C1CCC(=CC1)C
• Canonical SMILES: CCC(=O)OC(C1CCC(=CC1)C)(C)C
• InChI: InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3
• InChIKey: CMKQOKAXUWQAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate
• IUPAC Traditional name: terpineol, propanoate
• Synonyms: p-Menth-1-en-8-yl-propionate; Terpinyl propionate; α,α,4-三甲基-3-环己烯-1-甲醇丙酸盐; 丙酸松油酯

Database IDs

• CAS Number: 80-27-3
• EC Number: 201-266-2
• PubChem SID: 24901451; 162231323
• PubChem CID: 62328
• FEMA ID: 3053
• Council of Europe Number: 423
• Flavis Number: 9.142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3159587
• LogD (pH = 7.4): 3.3159587
• Log P: 3.3159587
• Molar Refractivity: 62.2403 cm^3
• Polarizability: 24.46838 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240 °C(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 0.949 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)
• Organoleptic: coconut; herbaceous

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C13H22O2