1-methylcycloheptan-1-ol

• ChemBase ID: 111992
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC1(O)CCCCCC1
• Canonical SMILES: CC1(O)CCCCCC1
• InChI: InChI=1S/C8H16O/c1-8(9)6-4-2-3-5-7-8/h9H,2-7H2,1H3
• InChIKey: XFFKAYOHINCUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcycloheptan-1-ol
• IUPAC Traditional name: 1-methyl-cycloheptanol
• Synonyms: 1-METHYLCYCLOHEPTANOL-1; 1-Methylcycloheptanol; 1-甲基环庚醇

Database IDs

• CAS Number: 3761-94-2
• EC Number: 223-179-9
• MDL Number: MFCD00021672
• PubChem SID: 162097149
• PubChem CID: 77376

CALCULATED PROPERTIES

• Acid pKa: 19.317848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0058386
• LogD (pH = 7.4): 2.0058389
• Log P: 2.0058389
• Molar Refractivity: 38.5147 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.4720

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05222102

MP Biomedicals Rare Chemical collection