3-Methyl-2(5H)-furanone

HCID 30945CAS 22122-36-7
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1=CCOC1=O
InChIKey
VGHBEMPMIVEGJP-UHFFFAOYSA-N
Molecular formula
C5H6O2
Average molar mass
98.1 g/mol
Monoisotopic mass
98.03677943

Names & identifiers

Preferred name
3-Methyl-2(5H)-furanone
IUPAC
4-methyl-2H-furan-5-one
English name
3-METHYL-2(5H)-FURANONE
Molecular formula
C5H6O2
Molecular weight
98.1

Names & synonyms

3-Methyl-2(5H)-furanone22122-36-72(5H)-Furanone, 3-methyl-4-methyl-2H-furan-5-one2-Methyl-2-butenolideN9KXQ3851KFEMA NO. 4902DTXSID50176643RefChem:503557DTXCID2099134627-982-93-Methylfuran-2(5H)-one
Show more names
3-Methylbut-2-enolide3-Methyl-2(5H)-furanone>3-METHYL-2(5H)-FURANONE 97+%
MFCD001915452(5H)-Furanone, methyl-UNII-N9KXQ3851K2-Methyl-2-buten-4-olide.alpha.-Methyl-.gamma.-crotonolactoneAKOS015916280SY051333CS-0204540

Database identifiers

CAS
22122-36-7
PubChem CID
30945
DTXSID
DTXSID50176643
UNII
N9KXQ3851K
EC Number
627-982-9
Nikkaji
J376.241F

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
7

Physicochemical properties

Melting point
72 · 72-73 °C(Solv: ethyl ether (60-29-7))
Boiling point
97 · 97-99 °C20 mm Hg(lit.)
Density
1.13 g/mL · 1.13 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.467(lit.)
Flash point
200 °F · 200 °F
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
2932.20.5050
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses3-Methyl-2(5H)-furanone is the suitable model compound used to investigate the fragmentation mechanism of five membered lactones by electrospray ionisation tandem mass spectrometry and also to study the airway irritation of isoprene, isoprene/ozone, and isoprene/ozone/nitrogen dioxide mixture.

General Description3-Methyl-2(5H)-furanone, a five membered conjugated lactone, is a volatile compound. Its synthesis has been reported. It is reported to be one of the predominant constituent of the flavor of pandan leaves. It is also found in Thai soy sauce, Arabica roasted coffee samples from Brazil, bio-oil from pine wood sawdust.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

1 records
New reaction record

Linked notes

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