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

• ChemBase ID: 110194
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1CCC(C(O)C1)C(=C)C
• Canonical SMILES: CC1CCC(C(C1)O)C(=C)C
• InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3
• InChIKey: ZYTMANIQRDEHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: 5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
• Synonyms: Isopulegol, mixture of isomers; ISOPULEGOL; 洋薄荷醇,异构体混合物

Database IDs

• CAS Number: 7786-67-6; 89-79-2
• EC Number: 232-102-8; 201-940-6
• MDL Number: MFCD00134655
• PubChem SID: 162095753
• PubChem CID: 24585

CALCULATED PROPERTIES

• Acid pKa: 19.465338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3166273
• LogD (pH = 7.4): 2.3166273
• Log P: 2.3166273
• Molar Refractivity: 47.2228 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/12mm
• Flash Point: 78°C(172°F)
• Density: 0.91
• Refractive Index: 1.4725

Safety Information

• RTECS: OT0190000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05214076

MP Biomedicals Rare Chemical collection