2,4-dimethylhepta-2,6-dien-1-ol

• ChemBase ID: 139077
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC(CC=C)/C=C(\C)/CO
• Canonical SMILES: CC(/C=C(/CO)\C)CC=C
• InChI: InChI=1S/C9H16O/c1-4-5-8(2)6-9(3)7-10/h4,6,8,10H,1,5,7H2,2-3H3
• InChIKey: YBRHBMHQQIEOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylhepta-2,6-dien-1-ol
• IUPAC Traditional name: 2,4-dimethylhepta-2,6-dien-1-ol
• Synonyms: 2,4-Dimethyl-2,6-heptadien-1-ol,mixture of isomers; 2,4-二甲基-2,6-庚二烯-1-醇，异构体混合物

Database IDs

• CAS Number: 80192-56-9
• EC Number: 279-418-2
• MDL Number: MFCD00009708
• PubChem SID: 162233327
• PubChem CID: 5363655

CALCULATED PROPERTIES

• Acid pKa: 16.586864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1594062
• LogD (pH = 7.4): 2.1594062
• Log P: 2.1594062
• Molar Refractivity: 45.7752 cm^3
• Polarizability: 17.467894 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86 °C/10 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.865 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 96%
• Linear Formula: H2C=CHCH2CH(CH3)CH=C(CH3)CH2OH