2,6-dimethyloct-7-en-2-ol

• ChemBase ID: 103200
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CC(CCCC(C)(C)O)C=C
• Canonical SMILES: C=CC(CCCC(O)(C)C)C
• InChI: InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3
• InChIKey: XSNQECSCDATQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyloct-7-en-2-ol
• IUPAC Traditional name: 2,6-dimethyl-7-octen-2-ol
• Synonyms: 2-Methyl-6-methylene-2-octanol; DIHYDROMYRCENOL; Dihydromyrcenol; 二氢月桂烯醇

Database IDs

• CAS Number: 18479-58-8
• EC Number: 242-362-4
• MDL Number: MFCD00004474
• PubChem SID: 24901921; 24851758; 162103288
• PubChem CID: 29096
• Flavis Number: 2.144

CALCULATED PROPERTIES

• Acid pKa: 18.530762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8192108
• LogD (pH = 7.4): 2.8192108
• Log P: 2.8192108
• Molar Refractivity: 49.5876 cm^3
• Polarizability: 19.548393 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 194-197 °C; 84 °C/10 mmHg(lit.)
• Flash Point: 170 °F; 170.6 °F; 77 °C
• Density: 0.784 g/mL at 25 °C(lit.); 0.834 g/mL at 25 °C
• Refractive Index: n20/D 1.443(lit.)

Safety Information

• RTECS: RH3420000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 99%
• Linear Formula: H2C=CHCH(CH3)(CH2)3C(CH3)2OH

DETAILS

Sigma Aldrich - 196428

Packaging
50 g in glass bottle

Sigma Aldrich - W516406

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in poly drum