(3S,6S)-2,7-dimethyloctane-3,6-diol

• ChemBase ID: 134840
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CC(C)[C@H](CC[C@@H](C(C)C)O)O
• Canonical SMILES: O[C@H](C(C)C)CC[C@@H](C(C)C)O
• InChI: InChI=1S/C10H22O2/c1-7(2)9(11)5-6-10(12)8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-/m0/s1
• InChIKey: IIEGQVRKIRPFFP-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-2,7-dimethyloctane-3,6-diol
• IUPAC Traditional name: (3S,6S)-2,7-dimethyloctane-3,6-diol
• Synonyms: (3S,6S)-2,7-Dimethyl-3,6-octanediol; (3S,6S)-2,7-二甲基-3,6-辛二醇

Database IDs

• CAS Number: 129705-30-2
• MDL Number: MFCD01631077
• Beilstein Number: 4738501
• PubChem SID: 24873360; 24864482; 162229116
• PubChem CID: 7009313

CALCULATED PROPERTIES

• Acid pKa: 14.663047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9767839
• LogD (pH = 7.4): 1.9767838
• Log P: 1.9767839
• Molar Refractivity: 50.8924 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1; enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C10H22O2