5-methyloxolan-2-one

• ChemBase ID: 111536
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CC1CCC(=O)O1
• Canonical SMILES: CC1CCC(=O)O1
• InChI: InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
• InChIKey: GAEKPEKOJKCEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyloxolan-2-one
• IUPAC Traditional name: gamma-valerolactone
• Synonyms: γ-VALEROLACTONE; 5-methyldihydrofuran-2(3H)-one; gamma-Valerolactone; γ-Valerolactone; γ-Methyl-γ-butyrolactone; 4,5-Dihydro-5-methyl-2(3H)-furanone; γ-Valerolactone; gamma-Valerolactone; 5-methyloxolan-2-one; 4-Pentanolide; 4-Valerolactone; 4-Pentalactone; 4-Hydroxypentanoic acid lactone; Gamma-Valerolactone; (±)-γ-戊内酯; γ-戊内酯; γ-甲基-γ-丁内酯; 4,5-二氢-5-甲基-2(3H)-呋喃酮; 4-羟基正戊酸内酯; (±)-γ-戊内酯

Database IDs

• CAS Number: 108-29-2
• EC Number: 203-569-5
• MDL Number: MFCD00005400
• Beilstein Number: 80420
• PubChem SID: 162097182; 24901468; 24900745
• PubChem CID: 7921
• CHEBI ID: 48569
• CHEMBL: 195593
• Chemspider ID: 7633
• FEMA ID: 3103
• Unique Ingredient Identifier: O7056XK37X
• Wikipedia Title: Gamma-Valerolactone
• Council of Europe Number: 757
• Flavis Number: 10.013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.56612635
• LogD (pH = 7.4): 0.56612635
• Log P: 0.56612635
• Molar Refractivity: 24.7269 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

• Solubility: >=100 mg/mL in water
• Apperance: colorless liquid
• Melting Point: -31 °C(lit.); -31°C; -31°C
• Boiling Point: 207-208 °C(lit.); 207–208 °C; 207-208°C; 82-85 °C/10 mmHg(lit.)
• Flash Point: 204.8 °F; 81°C (177.8°F); 81°C(178°F); 96 °C
• Density: 1.0465 g/mL; 1.05 g/mL at 25 °C(lit.); 1.052
• Refractive Index: 1.4330; n20/D 1.432(lit.)
• Vapor Density: 3.45 (vs air)
• Hydrophobicity(logP): -0.284
• Std enthalpy of combustion: -2649.6 kJ·mol^-1
• Std enthalpy of formation: -461.3 kJ·mol^-1
• Organoleptic: anise; herbaceous

Safety Information

• RTECS: LU3580000
• German water hazard class: 2
• Risk Statements: R36, R37, R38
• Safety Statements: S2, S46
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  2

  2

  0
• GHS Hazard statements: H227; H319
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)
• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95%; 95+%; 98+%; 99%
• Grade: FG; Halal; Kosher; NI; ReagentPlus®
• Empirical Formula (Hill Notation): C5H8O2

DETAILS

MP Biomedicals - 05219754

MP Biomedicals Rare Chemical collection

Sigma Aldrich - V403

Packaging
100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - W310301

Packaging
1 kg in poly bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in comp drum