cyclohexane-1,4-diol

• ChemBase ID: 79822
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: OC1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)O
• InChI: InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2
• InChIKey: VKONPUDBRVKQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,4-diol
• IUPAC Traditional name: 1,4-cyclohexanediol, trans-
• Synonyms: Cyclohexane-1,4-diol; Hexahydrohydroquinone; 1,4-Cyclohexanediol; 1,4-CYCLOHEXANEDIOL (cis-trans); 1,4-Dihydroxycyclohexane; 1,4-Cyclohexanediol, cis + trans; 六氢对苯二酚; 1,4-环己二醇; 1,4-环己二醇,顺式+反式

Database IDs

• CAS Number: 556-48-9
• EC Number: 209-126-2
• MDL Number: MFCD00001448
• Beilstein Number: 2036658
• PubChem SID: 24892298; 24857463; 162044585
• PubChem CID: 11162

CALCULATED PROPERTIES

• Acid pKa: 14.951919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10602506
• LogD (pH = 7.4): -0.10602508
• Log P: -0.10602506
• Molar Refractivity: 30.945 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: 98-100 °C (lit.); 98-100 °C(lit.); 98-103°C; 99 - 100°C
• Boiling Point: 149-151°C/20mm; 150 °C/20 mmHg(lit.)
• Flash Point: 149 °F; 65 °C; 65°C(149°F)
• Hydrophobicity(logP): -0.82

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Linear Formula: C6H10(OH)2

DETAILS

MP Biomedicals - 05212671

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C101206

Packaging
25, 100 g in poly bottle