5-hydroxypentan-2-one

• ChemBase ID: 109262
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(=O)CCCO
• Canonical SMILES: OCCCC(=O)C
• InChI: InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
• InChIKey: JSHPTIGHEWEXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypentan-2-one
• IUPAC Traditional name: 5-hydroxy-2-pentanone
• Synonyms: 3-Acetyl-1-propanol; 5-Hydroxy-2-pentanone; 5-HYDROXYPENTANE-2-ONE; 5-hydroxypentan-2-one; 3-Acetyl-1-propanol; 3-乙酰基-1-丙醇; 5-羟基-2-戊酮

Database IDs

• CAS Number: 1071-73-4
• EC Number: 213-994-8
• MDL Number: MFCD00002961
• PubChem SID: 162095028; 24890622
• PubChem CID: 14066

CALCULATED PROPERTIES

• Acid pKa: 15.955751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1852943
• LogD (pH = 7.4): -0.1852943
• Log P: -0.1852943
• Molar Refractivity: 27.3514 cm^3
• Polarizability: 10.648865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145 °C/100 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)
• Hydrophobicity(logP): -0.441

Safety Information

• RTECS: UA4600000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3COCH2CH2CH2OH

DETAILS

MP Biomedicals - 05210380

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A20804

Packaging
25, 100 g in glass bottle