3,7-dimethyloctan-3-ol

• ChemBase ID: 107526
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCC(C)(O)CCCC(C)C
• Canonical SMILES: CCC(CCCC(C)C)(O)C
• InChI: InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
• InChIKey: DLHQZZUEERVIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloctan-3-ol
• IUPAC Traditional name: 3-octanol, 3,7-dimethyl-
• Synonyms: 3,7-DIMETHYL-3-OCTANOL; Tetrahydrolinalool; 3,7-Dimethyl-3-octanol; 3,7-Dimethyloctan-3-ol; 四氢芳樟醇; 3,7-二甲基-3-辛醇

Database IDs

• CAS Number: 78-69-3
• EC Number: 201-133-9
• MDL Number: MFCD00004482
• PubChem SID: 162093498; 24858757
• PubChem CID: 6548

CALCULATED PROPERTIES

• Acid pKa: 19.094183
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2011523
• LogD (pH = 7.4): 3.2011526
• Log P: 3.2011526
• Molar Refractivity: 49.4665 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-73 °C/6 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.826 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• RTECS: RH0900000; RH0905000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)2CH(CH2)3C(CH3)(OH)C2H5

DETAILS

MP Biomedicals - 05204073

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 309915

Packaging
100, 500 mL in glass bottle