pentan-3-ol

• ChemBase ID: 74445
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: OC(CC)CC
• Canonical SMILES: CCC(CC)O
• InChI: InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
• InChIKey: AQIXEPGDORPWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-3-ol
• IUPAC Traditional name: 3-pentanol
• Synonyms: sec-inact.-Pentyl alcohol; Diethyl carbinol; 3-Pentanol; pentan-3-ol; 3-Pentanol; 3-Hydroxypentane; Pentan-3-ol; 二乙基甲醇; 3-戊醇

Database IDs

• CAS Number: 584-02-1
• EC Number: 209-526-7
• MDL Number: MFCD00004574
• Beilstein Number: 1730964
• Merck Index: 147120
• PubChem SID: 24887087; 24887086; 24898902; 162039364
• PubChem CID: 11428
• CHEMBL: 47100
• Chemspider ID: 10947
• Wikipedia Title: 3-Pentanol

CALCULATED PROPERTIES

• Acid pKa: 18.176239
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2998507
• LogD (pH = 7.4): 1.2998507
• Log P: 1.2998507
• Molar Refractivity: 26.4767 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: 59 g/L in water; soluble in acetone, benzene; very soluble in ethanol, diethyl ether
• Apperance: colorless liquid
• Melting Point: -63.68°C; -8°C; -8°C
• Boiling Point: 114-115 °C/749 mmHg(lit.); 114-115°C; 114-115°C; 115.3°C
• Flash Point: 33°C(91°F); 34 °C; 40°C; 41 °C; 93.2 °F
• Auto Ignition Point: 435 °C; 815 °F
• Density: 0.815 g/ml; 0.815 g/mL at 25 °C(lit.); 0.817
• Refractive Index: 1.4100; n20/D 1.410; n20/D 1.410(lit.)
• Vapor Pressure: 1.10 kPa
• Hydrophobicity(logP): 1.132
• Heat Capacity: 2.719 J·g^-1·K^-1
• Std enthalpy of formation: -368.9 kJ·mol^-1 (liquid) ; -314.9 kJ·mol^-1 (gas)

Safety Information

• Storage Warning: Flammable/Harmful
• RTECS: SA5075000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1105; UN1105
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-37/38
• Safety Statements: 36/37-46
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 1.2 – 9%
• GHS Hazard statements: H226-H315-H332-H335; H226-H332-H315-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-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

Product Information

• Purity: ≥98.0% (GC); ≥99.5% (GC); 95%; 98%; 98+%
• Grade: puriss.; purum
• Linear Formula: (C2H5)2CHOH

DETAILS

Sigma Aldrich - P8025

Packaging
25, 100, 500 mL in glass bottle