decane-1,2-diol

• ChemBase ID: 146363
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CCCCCCCCC(CO)O
• Canonical SMILES: CCCCCCCCC(CO)O
• InChI: InChI=1S/C10H22O2/c1-2-3-4-5-6-7-8-10(12)9-11/h10-12H,2-9H2,1H3
• InChIKey: YSRSBDQINUMTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decane-1,2-diol
• IUPAC Traditional name: decane-1,2-diol
• Synonyms: 1,2-Decanediol; 1,2-癸二醇

Database IDs

• CAS Number: 1119-86-4
• EC Number: 214-288-2
• MDL Number: MFCD00010739
• PubChem SID: 162240561; 24855732
• PubChem CID: 79141

CALCULATED PROPERTIES

• Acid pKa: 14.269168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3978302
• LogD (pH = 7.4): 2.3978302
• Log P: 2.3978302
• Molar Refractivity: 51.1024 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.)
• Boiling Point: 255 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)7CH(OH)CH2OH

DETAILS

Sigma Aldrich - 260320

Packaging
50 g in poly bottle