oxan-2-one

• ChemBase ID: 74461
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: O1CCCCC1=O
• Canonical SMILES: O=C1CCCCO1
• InChI: InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
• InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-2-one
• IUPAC Traditional name: delta-valerolactone
• Synonyms: Tetrahydro-2H-2-pyranone; δ-Valerolactone; Penta-1,5-lactone; Delta-Valerolactone; delta-Valerolactone; 2-Oxotetrahydro-2H-pyran; Tetrahydro-2H-pyran-2-one 99%; 5-Hydroxypentanoic acid lactone; delta-Pentanolactone; delta-Valerolactone; 四氢-2H-2-吡喃酮; δ-戊内酯; 戊内酯

Database IDs

• CAS Number: 542-28-9
• EC Number: 208-807-1
• MDL Number: MFCD00006645
• Beilstein Number: 106436
• PubChem SID: 24890020; 24864292; 162039380
• PubChem CID: 10953
• CHEBI ID: 16545
• CHEMBL: 452383
• Chemspider ID: 10488
• KEGG ID: C02240
• Wikipedia Title: Delta-Valerolactone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.59411997
• LogD (pH = 7.4): 0.59411997
• Log P: 0.59411997
• Molar Refractivity: 24.9091 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 to -12°C; -13°C; -13--12 °C(lit.)
• Boiling Point: 226-229 °C(lit.); 230–260 °C; 58-60 °C/0.5 mmHg(lit.); 58-60°C/0.5mm; 58-60°C/0.5mm
• Flash Point: 112 °C; 112°C; 112 °C; 112°C(233°F); 233.6 °F
• Density: 1.056; 1.079 g/mL; 1.079 g/mL at 25 °C(lit.); 1.105 g/mL at 20 °C
• Refractive Index: 1.458; 1.4580; n20/D 1.457; n20/D 1.457(lit.)

Safety Information

• Storage Warning: Irritant/Corrosive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: 98%, may contain polymer; distil to remove
• Grade: technical; technical grade
• Impurities: <25% polymer
• Empirical Formula (Hill Notation): C5H8O2

DETAILS

Sigma Aldrich - 389579

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - 94585

General description
may contain up to 25% polymerized δ-valerolactone, which may be reconstituded by distillation