octan-3-ol

• ChemBase ID: 74442
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: OC(CC)CCCCC
• Canonical SMILES: CCCCCC(CC)O
• InChI: InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
• InChIKey: NMRPBPVERJPACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-3-ol
• IUPAC Traditional name: 3-octanol
• Synonyms: 3-Octanol; ETHYL-N-AMYLCARBINOL; Ethyl pentyl carbinol; 3-Octanol; n-Amyl ethyl carbinol; Ethyl n-pentyl carbinol; 乙基戊基甲醇; 3-辛醇

Database IDs

• CAS Number: 589-98-0; 20296-29-1
• EC Number: 243-713-4; 209-667-4
• MDL Number: MFCD00004590
• Beilstein Number: 1719310
• PubChem SID: 24901792; 162039361; 24853065; 24901793; 24886742
• PubChem CID: 11527
• FEMA ID: 3581
• Council of Europe Number: 4023
• Flavis Number: 2.098

CALCULATED PROPERTIES

• Acid pKa: 18.251219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6335566
• LogD (pH = 7.4): 2.6335566
• Log P: 2.6335566
• Molar Refractivity: 40.2797 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45°C
• Boiling Point: 174-176 °C(lit.); 175-176°C; 177°C
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 0.818 g/mL at 25 °C(lit.); 0.820
• Refractive Index: 1.4270; n20/D 1.426(lit.); n20/D 1.427
• Vapor Pressure: ~1 mmHg ( 20 °C)
• Vapor Density: ~4.5 (vs air)
• Organoleptic: cheese; spicy; woody; waxy; minty; earthy; herbaceous; melon; musty; oily; nutty; herbaceous; woody; earthy; spicy; minty; waxy

Safety Information

• RTECS: RH0855000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36; 36/37/38
• Safety Statements: 23-26; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; 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: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); ≥97%; 97%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: CH3(CH2)4CH(OH)CH2CH3

DETAILS

Sigma Aldrich - W358126

Biochem/physiol Actions
Taste at 10 ppm
General description
Natural Occurrence: Spearmint oil, oat groats, Ocimum basilicum, pimento leaf and truffle.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - W358118

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Spearmint oil, oat groats, Ocimum basilicum, pimento leaf and truffle.
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
8 kg in comp drum

Sigma Aldrich - 218405

Packaging
50, 250 g in glass bottle