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

• ChemBase ID: 111978
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC1CCC(C(C1)OC(=O)C)C(=C)C
• Canonical SMILES: CC1CCC(C(C1)OC(=O)C)C(=C)C
• InChI: InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
• InChIKey: HLHIVJRLODSUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(prop-1-en-2-yl)cyclohexyl acetate
• IUPAC Traditional name: 5-methyl-2-(prop-1-en-2-yl)cyclohexyl acetate
• Synonyms: ISOPULEGOLACETATE; Isopulegyl acetate, mixture of isomers; 乙酸异胡薄荷酯

Database IDs

• CAS Number: 89-49-6
• MDL Number: MFCD00001478
• PubChem SID: 162096759
• PubChem CID: 494311
• FEMA ID: 2965
• Council of Europe Number: 2067

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: 104-105 °C/10 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 0.925 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Optical Rotation: [α]25/D -6°, neat
• Organoleptic: sweet

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95%
• Grade: Kosher
• Empirical Formula (Hill Notation): C12H20O2

DETAILS

MP Biomedicals - 05222030

MP Biomedicals Rare Chemical collection