3-(cyclohexa-1,4-dien-1-yl)propan-1-ol

• ChemBase ID: 296642
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1C=CCC(=C1)CCCO
• Canonical SMILES: OCCCC1=CCC=CC1
• InChI: InChI=1S/C9H14O/c10-8-4-7-9-5-2-1-3-6-9/h1-2,6,10H,3-5,7-8H2
• InChIKey: DJJNAQALDCPMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexa-1,4-dien-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(cyclohexa-1,4-dien-1-yl)propan-1-ol
• Synonyms: 3-(3-Hydroxypropyl)-1,4-cyclohexadiene; 3-(1,4-Cyclohexadien-1-yl)-1-propanol; 3-(1,4-环己二烯基)-1-丙醇

Database IDs

• CAS Number: 87151-66-4
• MDL Number: MFCD12407081
• PubChem SID: 180682173
• PubChem CID: 20402847

CALCULATED PROPERTIES

• Acid pKa: 16.886765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6393887
• LogD (pH = 7.4): 1.6393887
• Log P: 1.6393887
• Molar Refractivity: 45.2519 cm^3
• Polarizability: 16.728294 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%, stab. with 0.1% BHT