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27538-09-6 molecular structure
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2-ethyl-4-hydroxy-5-methyl-2,3-dihydrofuran-3-one

ChemBase ID: 144870
Molecular Formular: C7H10O3
Molecular Mass: 142.1525
Monoisotopic Mass: 142.06299418
SMILES and InChIs

SMILES:
CCC1C(=O)C(=C(O1)C)O
Canonical SMILES:
CCC1OC(=C(C1=O)O)C
InChI:
InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3
InChIKey:
GWCRPYGYVRXVLI-UHFFFAOYSA-N

Cite this record

CBID:144870 http://www.chembase.cn/molecule-144870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-4-hydroxy-5-methyl-2,3-dihydrofuran-3-one
IUPAC Traditional name
2-ethyl-4-hydroxy-5-methyl-2H-furan-3-one
Synonyms
5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone, mixture of isomers
2-乙基-4-羟基-5-甲基-3(2H)-呋喃酮
CAS Number
27538-09-6
EC Number
248-513-0
MDL Number
MFCD03411593
PubChem SID
162239082
24901815
PubChem CID
33931
FEMA ID
3623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W362301 external link Add to cart Please log in.
Data Source Data ID
PubChem 33931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.536964  H Acceptors
H Donor LogD (pH = 5.5) 0.7273168 
LogD (pH = 7.4) 0.493505  Log P 0.7312851 
Molar Refractivity 37.8167 cm3 Polarizability 14.079933 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
248-249 °C(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
1.137 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.512(lit.) expand Show data source
Organoleptic
caramel; fruity expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
96% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C7H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W362301 external link
Packaging
Packaged in glass bottles

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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