[1-(hydroxymethyl)cyclohex-3-en-1-yl]methanol

• ChemBase ID: 111702
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: OCC1(CO)CCC=CC1
• Canonical SMILES: OCC1(CO)CCC=CC1
• InChI: InChI=1S/C8H14O2/c9-6-8(7-10)4-2-1-3-5-8/h1-2,9-10H,3-7H2
• InChIKey: YXEBFFWTZWGHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(hydroxymethyl)cyclohex-3-en-1-yl]methanol
• IUPAC Traditional name: 3-cyclohexene-1,1-dimethanol
• Synonyms: 3-CYCLOHEXENE-1,1-DIMETHANOL; cyclohex-3-ene-1,1-diyldimethanol; 3-Cyclohexene-1-ylidenedimethanol; 4,4-Bis(hydroxymethyl)-1-cyclohexene; 3-Cyclohexene-1,1-dimethanol; 3-环己烯-1-亚基二甲醇; 4,4-双(羟甲基)-1-环己烯; 3-环己基-1,1-二甲醇

Database IDs

• CAS Number: 2160-94-3
• EC Number: 218-481-2
• MDL Number: MFCD00001575
• Beilstein Number: 2040659
• PubChem SID: 162096625; 24849972
• PubChem CID: 16544

CALCULATED PROPERTIES

• Acid pKa: 14.728914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.33101425
• LogD (pH = 7.4): 0.33101422
• Log P: 0.33101425
• Molar Refractivity: 41.2957 cm^3
• Polarizability: 15.733859 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)

Safety Information

• RTECS: GW6050000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H8(CH2OH)2

DETAILS

MP Biomedicals - 05220467

MP Biomedicals Rare Chemical collection