(2S)-decane-1,2-diol

• ChemBase ID: 149761
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CCCCCCCC[C@@H](CO)O
• Canonical SMILES: CCCCCCCC[C@@H](CO)O
• InChI: InChI=1S/C10H22O2/c1-2-3-4-5-6-7-8-10(12)9-11/h10-12H,2-9H2,1H3/t10-/m0/s1
• InChIKey: YSRSBDQINUMTIF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84276-14-2
• MDL Number: MFCD00798287
• PubChem SID: 24871814; 162243923
• PubChem CID: 2733662

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: 59-61 °C(lit.)
• Optical Rotation: [α]24/D -9°, c = 0.5 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Optical Purity: ee: 99% (GLC)
• Linear Formula: CH3(CH2)7CH(OH)CH2OH

DETAILS

Sigma Aldrich - 482218

Packaging
500 mg in glass bottle