3,7-dimethyloctan-1-ol

• ChemBase ID: 107778
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CC(C)CCCC(C)CCO
• Canonical SMILES: OCCC(CCCC(C)C)C
• InChI: InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
• InChIKey: PRNCMAKCNVRZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloctan-1-ol
• IUPAC Traditional name: 3,7-dimethyloctan-1-ol
• Synonyms: 3,7-Dimethyl-1-octanol; 3,7-DIMETHYL-1-OCTANOL; 3,7-二甲基-1-辛醇

Database IDs

• CAS Number: 106-21-8
• EC Number: 203-374-5
• MDL Number: MFCD00002936
• Beilstein Number: 1719638
• PubChem SID: 24858453; 24865691; 24901041; 162093780
• PubChem CID: 7792
• FEMA ID: 2391
• Council of Europe Number: 75
• Flavis Number: 2.026

CALCULATED PROPERTIES

• Acid pKa: 17.109798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1576347
• LogD (pH = 7.4): 3.1576347
• Log P: 3.1576347
• Molar Refractivity: 49.6361 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-99 °C/9 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.828 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.435; n20/D 1.436(lit.)
• Vapor Pressure: <0.01 mmHg ( 20 °C)
• Vapor Density: 5.4 (vs air)
• Organoleptic: rose; sweet

Safety Information

• RTECS: RH0900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-36
• 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
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC)
• Grade: Kosher; NI; purum
• Linear Formula: (CH3)2CH(CH2)3CH(CH3)CH2CH2OH

DETAILS

MP Biomedicals - 05205007

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W239100

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

Sigma Aldrich - 305774

Packaging
5, 100 mL in glass bottle