methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate

• ChemBase ID: 145606
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CC(=C)[C@H]1CCC(=CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3/t9-/m1/s1
• InChIKey: JMMLJZJUVKEVCK-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
• IUPAC Traditional name: methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
• Synonyms: Methyl perillate; 紫苏酸甲酯

Database IDs

• CAS Number: 26460-67-3
• PubChem SID: 162239811
• PubChem CID: 14159029

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.7907326
• LogD (pH = 7.4): 2.7907326
• Log P: 2.7907326
• Molar Refractivity: 52.9666 cm^3
• Polarizability: 20.54222 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Boiling Point: 68-72 °C/0.04 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.491(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16O2

DETAILS

Sigma Aldrich - 442208

Packaging
1 g in glass bottle