[4-(hydroxymethyl)cyclohexyl]methanol

• ChemBase ID: 126800
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: OCC1CCC(CO)CC1
• Canonical SMILES: OCC1CCC(CC1)CO
• InChI: InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2
• InChIKey: YIMQCDZDWXUDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)cyclohexyl]methanol
• IUPAC Traditional name: cyclohexanedimethanol
• Synonyms: 1,4–Cyclohexanedimethanol; CHDM; 1,4-Bis(hydroxymethyl)cyclohexane; Cyclohexanedimethanol; 1,4-Cyclohexanedimethanol, cis + trans; Cyclohexane-1,4-dimethanol; 1,4-Bis(hydroxymethyl)cyclohexane, mixture of cis and trans; 1,4-Cyclohexanedimethanol; 1,4-环己烷二甲醇, 顺式+反式; 1,4-二(羟甲基)环己烷; 1,4-二(羟甲基)环己烷，顺反异构体混合物; 1,4-环己烷二甲醇

Database IDs

• CAS Number: 105-08-8
• EC Number: 203-268-9
• MDL Number: MFCD00001512
• Beilstein Number: 1902271
• PubChem SID: 162221128; 24847676
• PubChem CID: 7735
• Wikipedia Title: Cyclohexanedimethanol

CALCULATED PROPERTIES

• Acid pKa: 17.643053
• 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

• Apperance: White waxy solid
• Melting Point: 41 - 61°C; ca 30°C
• Boiling Point: 282-284°C; 283 °C(lit.); 284 - 288°C
• Flash Point: 161 °C; 161°C(322°F); 321.8 °F
• Auto Ignition Point: 584 °F
• Density: 1.02 g/ml; 1.04
• Vapor Density: 5 (vs air)

Safety Information

• RTECS: GU9800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: C6H10(CH2OH)2
• Empirical Formula (Hill Notation): C8H16O2

DETAILS

Sigma Aldrich - 125598

Packaging
100, 500 g in poly bottle
17 kg in poly drum
3 kg in poly bottle