cyclohexane-1,3-diol

• ChemBase ID: 78156
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: OC1CCCC(C1)O
• Canonical SMILES: OC1CCCC(C1)O
• InChI: InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2
• InChIKey: RLMGYIOTPQVQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,3-diol
• IUPAC Traditional name: cyclohexane-1,3-diol
• Synonyms: Hexahydroresorcinol; 1,3-Cyclohexanediol, mixture of cis and trans; 1,3-CYCLOHEXANEDIOL, cis-trans PRACTICAL GRADE; 1,3-Dihydroxycyclohexane; Resorcitol; Cyclohexane-1,3-diol; 1,3-Cyclohexanediol, cis + trans; 六氢间苯二酚; 1,3-环己二醇，顺反异构体混合物; 1,3-环己二醇, cis + trans

Database IDs

• CAS Number: 504-01-8
• EC Number: 207-979-5
• MDL Number: MFCD00039458
• Beilstein Number: 2036654
• PubChem SID: 24892297; 162042971
• PubChem CID: 10433

CALCULATED PROPERTIES

• Acid pKa: 14.87709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.17881908
• LogD (pH = 7.4): -0.17881909
• Log P: -0.17881908
• Molar Refractivity: 30.9014 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 30°C
• Boiling Point: 246-247 °C(lit.); 246-247°C
• Flash Point: >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Grade: PRACTICAL
• Linear Formula: C6H10(OH)2

DETAILS

MP Biomedicals - 05208717

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR17557

Mixture of cis/trans isomers

Sigma Aldrich - C101109

Packaging
10 g in glass bottle