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4166-20-5 molecular structure
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2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate

ChemBase ID: 145538
Molecular Formular: C8H10O4
Molecular Mass: 170.1626
Monoisotopic Mass: 170.0579088
SMILES and InChIs

SMILES:
CC1C(=O)C(=C(O1)C)OC(=O)C
Canonical SMILES:
CC(=O)OC1=C(C)OC(C1=O)C
InChI:
InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
InChIKey:
VPKIUOQJQJVLRW-UHFFFAOYSA-N

Cite this record

CBID:145538 http://www.chembase.cn/molecule-145538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate
IUPAC Traditional name
2,5-dimethyl-4-oxo-5H-furan-3-yl acetate
Synonyms
Strawberry acetate
4-Acetoxy-2,5-dimethyl-3(2H)furanone
Furaneol acetate
4-Acetoxy-2,5-dimethyl-3(2H)-furanone
2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate
4-乙酰氧基-2,5-二甲基-3(2H)呋喃酮
4-乙酰氧基-2,5-二甲基 -3-呋喃酮
CAS Number
4166-20-5
MDL Number
MFCD00799462
PubChem SID
162239743
24901884
PubChem CID
61334
FEMA ID
3797
Flavis Number
13.099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.178427  H Acceptors
H Donor LogD (pH = 5.5) 0.119498 
LogD (pH = 7.4) 0.11242017  Log P 0.11958899 
Molar Refractivity 42.4442 cm3 Polarizability 16.112072 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
243 °C(lit.) expand Show data source
96-98°C/1mm expand Show data source
Density
1.167 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.477(lit.) expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥85% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C8H10O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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