{3-[hydroxy(2H2)methyl]cyclohexyl}(2H2)methanol

• ChemBase ID: 135400
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(C1CCCC(C1)CO)O
• Canonical SMILES: OCC1CCCC(C1)CO
• InChI: InChI=1S/C8H16O2/c9-5-7-2-1-3-8(4-7)6-10/h7-10H,1-6H2
• InChIKey: LUSFFPXRDZKBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[hydroxy(^2H₂)methyl]cyclohexyl}(^2H₂)methanol
• IUPAC Traditional name: {3-[hydroxy(^2H₂)methyl]cyclohexyl}(^2H₂)methanol
• Synonyms: 1,3-Cyclohexane dimethanol-d4; 1,3-环己烷二甲醇-d4

Database IDs

• CAS Number: 1173022-09-7
• MDL Number: MFCD09842714
• PubChem SID: 162229674
• PubChem CID: 71309268

CALCULATED PROPERTIES

• Acid pKa: 17.624205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52400035
• LogD (pH = 7.4): 0.5240004
• Log P: 0.5240004
• Molar Refractivity: 40.4066 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 283 °C
• Flash Point: 161 °C; 321.8 °F
• Density: 1.048 g/mL at 25 °C (est.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 148.16 by atom % calculation
• Empirical Formula (Hill Notation): C8D4H12O2

DETAILS

Sigma Aldrich - 677124

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.