(3E)-2,5-dimethylhept-3-en-2-ol

• ChemBase ID: 295032
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCC(C)/C=C/C(C)(C)O
• Canonical SMILES: CCC(/C=C/C(O)(C)C)C
• InChI: InChI=1S/C9H18O/c1-5-8(2)6-7-9(3,4)10/h6-8,10H,5H2,1-4H3/b7-6+
• InChIKey: ODLPOOUSPUQLKI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2,5-dimethylhept-3-en-2-ol
• IUPAC Traditional name: (3E)-2,5-dimethylhept-3-en-2-ol
• Synonyms: 2,2,5-Trimethyl-3-hexen-1-ol; 2,2,5-三甲基-3-己烯-1-醇

Database IDs

• MDL Number: MFCD03788753
• Beilstein Number: 6774184
• PubChem SID: 180680563
• PubChem CID: 45925624

CALCULATED PROPERTIES

• Acid pKa: 17.681267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.472616
• LogD (pH = 7.4): 2.472616
• Log P: 2.472616
• Molar Refractivity: 45.9051 cm^3
• Polarizability: 17.702093 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4435

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%