cycloheptanol

• ChemBase ID: 74480
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: OC1CCCCCC1
• Canonical SMILES: OC1CCCCCC1
• InChI: InChI=1S/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2
• InChIKey: QCRFMSUKWRQZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptanol
• IUPAC Traditional name: cycloheptanol
• Synonyms: Cycloheptanol; Cycloheptanol; 环庚醇

Database IDs

• CAS Number: 502-41-0
• EC Number: 207-936-0
• MDL Number: MFCD00004150
• Beilstein Number: 2036375
• PubChem SID: 24893202; 162039399
• PubChem CID: 10399

CALCULATED PROPERTIES

• Acid pKa: 18.473331
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.725262
• LogD (pH = 7.4): 1.7252622
• Log P: 1.7252622
• Molar Refractivity: 33.8765 cm^3
• Polarizability: 13.512976 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185 °C(lit.); 185°C
• Flash Point: 140 °F; 60 °C; 60°C
• Density: 0.948; 0.948 g/mL at 25 °C(lit.)
• Refractive Index: 1.477; n20/D 1.477(lit.)

Safety Information

• Storage Warning: Flammable
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H14O

DETAILS

MP Biomedicals - 05213890

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C98802

Packaging
25, 100 g in glass bottle