5-ethyloxolan-2-one

• ChemBase ID: 90538
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O1C(CC)CCC1=O
• Canonical SMILES: CCC1CCC(=O)O1
• InChI: InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
• InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyloxolan-2-one
• IUPAC Traditional name: gamma-hexalactone
• Synonyms: 5-Ethyldihydro-2(3H)-furanone; gamma-Hexanolactone; gamma-Caprolactone; γ-Ethyl-γ-butyrolactone; γ-Caprolactone; γ-CAPROLACTONE; gamma-Caprolactone; γ-Caprolactone; γ-Hexalactone; γ-HEXALACTONE; γ-己醇内酯; γ-乙基-γ-丁内酯; γ-己内酯; γ-己内酯

Database IDs

• CAS Number: 695-06-7
• EC Number: 211-778-8
• MDL Number: MFCD00005401
• Beilstein Number: 6114822; 107260
• PubChem SID: 24852863; 162077335; 24901142; 24858149
• PubChem CID: 12756
• FEMA ID: 2556
• Council of Europe Number: 2254
• Flavis Number: 10.021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0886487
• LogD (pH = 7.4): 1.0886487
• Log P: 1.0886487
• Molar Refractivity: 29.2509 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -18°C
• Boiling Point: 218-219°C; 219 °C(lit.); 219°C
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.023 g/mL at 25 °C(lit.); 1.025; 1.027
• Refractive Index: 1.4390; n20/D 1.439; n20/D 1.439(lit.)
• Organoleptic: herbaceous; sweet

Safety Information

• Storage Warning: Irritant
• RTECS: LU4220000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; 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; FDA 21 CFR (172.515)

Pharmacology Properties

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

Product Information

• Purity: ≥97.0% (GC); ≥98%; 98%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C6H10O2

DETAILS

MP Biomedicals - 05215753

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209758

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 303836

Packaging
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 303836.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W255602

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5, 10 kg in poly drum