pentan-2-ol

• ChemBase ID: 109534
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: CCCC(C)O
• Canonical SMILES: CCCC(O)C
• InChI: InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
• InChIKey: JYVLIDXNZAXMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-2-ol
• IUPAC Traditional name: 2-pentanol
• Synonyms: 2-PENTANOL; Pentan-2-ol; sec-amyl alcohol; pentan-2-ol; (±)-2-Pentanol; sec-Pentyl alcohol; Methyl propyl carbinol; 2-Pentanol; (+/-)-Methyl n-propyl carbinol; (±)-2-Pentanol; (±)-2-戊醇; 仲戊醇; 甲基丙基甲醇; 2-戊醇; (+/-)-2-戊醇; (±)-2-戊醇

Database IDs

• CAS Number: 6032-29-7
• EC Number: 227-907-6
• MDL Number: MFCD00004579
• Beilstein Number: 1718819
• Merck Index: 147119
• PubChem SID: 162096262; 24887085; 24887084; 24898901; 24901635
• PubChem CID: 22386
• CHEMBL: 45065
• Chemspider ID: 21011
• FEMA ID: 3316
• Unique Ingredient Identifier: 04G7050365
• Wikipedia Title: 2-Pentanol
• Council of Europe Number: 4201
• Flavis Number: 2.088

CALCULATED PROPERTIES

• Acid pKa: 17.803022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2218969
• LogD (pH = 7.4): 1.221897
• Log P: 1.221897
• Molar Refractivity: 26.5537 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 45 g/L in water; soluble in ethanol, diethyl ether, carbon tetrachloride, chloroform
• Apperance: colorless liquid
• Melting Point: -50°C; -73°C; -75°C
• Boiling Point: 114-115°C; 118-119 °C(lit.); 119°C; 119.3°C
• Flash Point: 33°C(91°F); 34 °C; 34 °C; 93.2 °F
• Auto Ignition Point: 343 °C; 649 °F
• Density: 0.8098 g/ml; 0.811; 0.812 g/cm^3; 0.812 g/mL at 25 °C(lit.)
• Refractive Index: 1.4060; n20/D 1.406; n20/D 1.406(lit.); n20/D 1.407
• Vapor Pressure: 0.804 kPa
• Vapor Density: 3 (vs air)
• Viscosity: 3.470 mPa·s
• Heat Capacity: 2.716 J·g^-1·K^-1 (liquid)
• Std enthalpy of formation: -365.2 kJ·mol^-1 (liquid) ; -311.0 kJ·mol^-1 (gas)
• Organoleptic: oily; green

Safety Information

• RTECS: SA4900000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 1105; UN1105
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-37-66; R:10-36/37
• Safety Statements: 46; S:9-16-26-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 1.2–9%; 9 %
• GHS Hazard statements: H226-H332-H335
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A; P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1105 3/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99.5% (GC); 98%; 99%
• Grade: Halal; Kosher; puriss.; purum
• Linear Formula: CH3CH2CH2CH(OH)CH3

DETAILS

MP Biomedicals - 05211481

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P8017

Packaging
1, 4 L in glass bottle
100, 500 mL in glass bottle

Sigma Aldrich - W331600

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