3,7-dimethyloctane-1,7-diol

• ChemBase ID: 107415
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CC(CCO)CCCC(C)(C)O
• Canonical SMILES: OCCC(CCCC(O)(C)C)C
• InChI: InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3
• InChIKey: FPCCDPXRNNVUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloctane-1,7-diol
• IUPAC Traditional name: 1,7-octanediol, 3,7-dimethyl-
• Synonyms: HYDROXYCITRONELLOL; 3,7-dimethyloctane-1,7-diol

Database IDs

• CAS Number: 107-74-4
• EC Number: 203-517-1
• PubChem SID: 162089104
• PubChem CID: 249494

CALCULATED PROPERTIES

• Acid pKa: 17.109798
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.68652
• LogD (pH = 7.4): 1.6865201
• Log P: 1.6865201
• Molar Refractivity: 51.4722 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RG9605000

DETAILS

MP Biomedicals - 05203615

MP Biomedicals Rare Chemical collection