[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol

• ChemBase ID: 146092
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(=CC1C(C1(C)C)CO)C
• Canonical SMILES: OCC1C(C1(C)C)C=C(C)C
• InChI: InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3
• InChIKey: HIPIENNKVJCMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol
• IUPAC Traditional name: [2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol
• Synonyms: 2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanemethanol; Chrysanthemol; Chrysanthemyl alcohol, mixture of cis and trans; 2,2-二甲基-3-(2-甲基丙烯基)环丙甲醇; 野菊花醇; 菊醇，顺反异构体混合物

Database IDs

• CAS Number: 5617-92-5
• EC Number: 227-045-0
• MDL Number: MFCD00001305
• PubChem SID: 162240291; 24851331
• PubChem CID: 110685

CALCULATED PROPERTIES

• Acid pKa: 17.854216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9066625
• LogD (pH = 7.4): 1.9066625
• Log P: 1.9066625
• Molar Refractivity: 48.3762 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-69 °C/0.07 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.888 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C3H2[CH=C(CH3)2]CH2OH

DETAILS

Sigma Aldrich - 194654

Packaging
5 g in glass bottle