3-methylpentan-1-ol

• ChemBase ID: 125398
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: OCCC(C)CC
• Canonical SMILES: OCCC(CC)C
• InChI: InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
• InChIKey: IWTBVKIGCDZRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentan-1-ol
• IUPAC Traditional name: 3-methyl-1-pentanol
• Synonyms: 3-Methylpentan-1-ol; 3-Methyl-1-pentanol; 3-Methyl-1-pentanol; 3-甲基-1-戊醇

Database IDs

• CAS Number: 589-35-5; 20281-83-8
• EC Number: 209-644-9
• MDL Number: MFCD00002937
• Beilstein Number: 1718979
• PubChem SID: 24847010; 24901873; 162219748; 24885791
• PubChem CID: 11508
• Chemspider ID: 11024
• FEMA ID: 3762
• Wikipedia Title: 3-Methyl-1-pentanol
• Council of Europe Number: 10275
• Flavis Number: 2.115

CALCULATED PROPERTIES

• Acid pKa: 17.109804
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5369097
• LogD (pH = 7.4): 1.5369097
• Log P: 1.5369097
• Molar Refractivity: 31.2845 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in ethanol, diethyl ether
• Apperance: colorless liquid
• Boiling Point: 151-152 °C(lit.); 151-152°C; 153 °C
• Flash Point: 140 °F; 58°C(136°F); 60 °C
• Density: 0.823; 0.823 g/mL at 25 °C(lit.); 0.8242 g/cm^3 at 20 °C
• Refractive Index: 1.4180; n20/D 1.418(lit.); n20/D 1.419
• Vapor Density: >1 (vs air)
• Organoleptic: chocolate; green; wine-like

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥99%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3CH2CH(CH3)CH2CH2OH

DETAILS

Sigma Aldrich - 111112

Packaging
5 g in glass bottle