2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate

• ChemBase ID: 108596
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC1CCC(CC1OC(=O)C)C(=C)C
• Canonical SMILES: CC(=O)OC1CC(CCC1C)C(=C)C
• InChI: InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
• InChIKey: TUSIZTVSUSBSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate
• IUPAC Traditional name: dihydrocarvyl acetate
• Synonyms: DIHYDROCARVEYL ACETATE; (-)-Dihydrocarvyl acetate; L-Dihydrocarvyl acetate; (-)-Dihydrocarvyl acetate; (-)-乙酸二氢香芹酯

Database IDs

• CAS Number: 20777-49-5
• EC Number: 244-029-9
• MDL Number: MFCD00001501
• Beilstein Number: 2443836
• PubChem SID: 24851630; 24901035; 24869351; 162094695
• PubChem CID: 30248
• FEMA ID: 2380
• Council of Europe Number: 2064
• Flavis Number: 9.216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7577527
• LogD (pH = 7.4): 2.7577527
• Log P: 2.7577527
• Molar Refractivity: 56.3743 cm^3
• Polarizability: 22.62521 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232-234 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.947 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.459; n20/D 1.459(lit.)
• Optical Rotation: [α]20/D -10°, neat (mixture of isomers varies with mix)
• Organoleptic: minty; medicinal; vanilla

Safety Information

• RTECS: OT0210000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥95% (GC)
• Grade: Halal; Kosher; NI; technical
• Empirical Formula (Hill Notation): C12H20O2

DETAILS

MP Biomedicals - 05208004

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W238007

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum