beta-Methyl-gamma-butyrolactone

HCID 98451CAS 1679-49-8

Substructure search Find similar structures

Basic information

Standard SMILES: CC1COC(=O)C1
InChIKey: ALZLTHLQMAFAPA-UHFFFAOYSA-N
Molecular formula: C5H8O2
Average molar mass: 100.12 g/mol
Monoisotopic mass: 100.05242949

Names & identifiers

Preferred name: beta-Methyl-gamma-butyrolactone
IUPAC: 4-methyloxolan-2-one
English name: dihydro-4-methyl 2(3H)-furanone
Molecular formula: C5H8O2
Molecular weight: 100.12

Names & synonyms

1679-49-83-Methylbutyrolactone4-methyloxolan-2-oneDTXSID70862733RefChem:567910beta-methyl-gamma-butyrolactoneDTXCID60811457839-297-44-Methyldihydrofuran-2(3H)-oneDihydro-4-methyl 2(3H)-furanonedihydro-4-methyl-2(3H)-Furanone2(3H)-Furanone, dihydro-4-methyl-

Show more names

Tetrahydro-4-methylfuran-2-one4-methyltetrahydrofuran-2(3H)-one4-Methyl-4,5-dihydrofuran-2(3H)-one4-Methyl-4,5-dihydro-2(3H)-furanone

4-Methyltetrahydrofuran-2-one4-Methyldihydro-2(3H)-furanone3-Methyl-4-butanolide(S)-Dihydro-4-methylfuran-2(3H)-one3-MethylbutanolideNSC134770NSC 1347703-methyl-4-butyrolactone

Database identifiers

CAS: 1679-49-8、64190-48-3
PubChem CID: 98451
DTXSID: DTXSID70862733
ChEBI: CHEBI:173338
EC Number: 839-297-4
Nikkaji: J141.092J

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 88

Experimental & physicochemical properties

Physical DescriptionSolid

Kovats Retention Index913；914；916；910

Physicochemical properties

Boiling point: 80 · 80-91 °C(Press: 10 Torr)
Density: 1.04 · 1.040±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless
LogP: -0.27 · -0.270 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H227-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H227-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P210-P280-P370+P378-P403+P235-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

UsesDihydro-4-methyl-2(3H)-furanone (cas# 1679-49-8) was identified as an aroma contributing compound in a flavour profiling of Wild Harenna coffee beans.