2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol

• ChemBase ID: 126443
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC(=C)C1CC=C(C)C(O)C1
• Canonical SMILES: CC(=C)C1CC=C(C(C1)O)C
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3
• InChIKey: BAVONGHXFVOKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• IUPAC Systematic name: 2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• IUPAC Traditional name: carveol
• Synonyms: Mentha-6,8-dien-2-ol; Carveol

Database IDs

• CAS Number: 99-48-9
• EC Number: 202-757-4
• Beilstein Number: 1861032
• PubChem SID: 162220777
• PubChem CID: 7438
• CHEBI ID: 23046
• CHEMBL: 1908058
• Chemspider ID: 7160
• KEGG ID: C11395
• MeSH Name: Carveol
• Wikipedia Title: Carveol

CALCULATED PROPERTIES

• Acid pKa: 18.207237
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9890015
• LogD (pH = 7.4): 1.9890016
• Log P: 1.9890016
• Molar Refractivity: 47.9958 cm^3
• Polarizability: 18.574406 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 226 - 227°C
• Flash Point: 98°C (208.4°F)
• Density: 0.958 g cm^-3

Safety Information

• RTECS: OS8400000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R36/37/38
• Safety Statements: S26 S37/39
• NFPA704:
  

  1

  1

  0