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592-20-1,MFCD00042848
Catalog No.:AA003HR9
592-20-1 | Acetoxyacetone
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Technical Information
Catalog Number:
AA003HR9
Chemical Name:
Acetoxyacetone
CAS Number:
592-20-1
Molecular Formula:
C5H8O3
Molecular Weight:
116.1152
MDL Number:
MFCD00042848
IUPAC Name:
2-oxopropyl acetate
InChI:
InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
InChI Key:
DBERHVIZRVGDFO-UHFFFAOYSA-N
SMILES:
CC(=O)OCC(=O)C
EC Number:
209-746-3
UNII:
CM71768T6Q
Properties
Computed Properties
 
Complexity:
106  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
116.047g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
116.116g/mol
Monoisotopic Mass:
116.047g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  

Synonyms
 
Acetoxyacetone 
2-Oxopropyl acetate 
Acetoxy-2-propanone 
1-Acetoxy-2-propanone 
1-Hydroxy-2-propanone acetate 
UNII-CM71768T6Q 
2-Propanone, 1-hydroxy-, acetate 
NSC 2298 
NSC 7614 
1-Acetoxy-propan-2-one 
1-Acetyloxy-propan-2-one 
1-(Acetyloxy)-2-propanone 
Acetonyl acetate 
acetic acid 2-oxo-propyl ester 
DBERHVIZRVGDFO-UHFFFAOYSA-N 
CM71768T6Q 
MFCD00042848 
2-Propanone, acetate 
2-Propanone, 1-hydroxy-, acetate (8CI) 
Essigsaure Aceton 
EINECS 209-746-3 
Acetic acid 2-oxopropyl 
AI3-08537 
592-20-1 
AC1L1XOU 
ACMC-1AXE7 
SCHEMBL36403 
DTXSID3060459 
CTK6A2441 
NSC2298 
NSC7614 
KS-000014EV 
NSC-2298 
NSC-7614 
Acetol acetate 
ZINC1640814 
AKOS005216397 
AN-46211 
CJ-26428 
DB-003580 
TC-168007 
Acetoxyacetone, technical, >=98.0% (GC) 
FT-0621810 
FT-0659961 
I14-6311 
Acetoxypropanone 
ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE 
ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE 
InChI=1/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H 
Acetoxy-2-propanone(stabilizedwithMg6Al2(OH)16CO3·4H2O) 
2-Propanone,1-(acetyloxy)- 
C5-H8-O3 
CID11593 
2-Propanone, 1-(acetyloxy)- (9CI) 
A1066 
O-Acetylacetol 
1-Acetoxyacetone 
2-Propanone, 1-(acetyloxy)- 
Acetylmethyl acetate 
Literature

Title: 2-(4-Bromo-phen-yl)-2-oxoethyl 4-methyl-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20111201

Title: 2-(4-Chloro-phen-yl)-2-oxoethyl 4-hy-droxy-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20111001

Title: A genomic reappraisal of symbiotic function in the aphid/Buchnera symbiosis: reduced transporter sets and variable membrane organisations.

Journal: PloS one 20110101

Title: Practical production of (S)-1,2-propanediol and its derivative through baker's yeast-mediated reduction.

Journal: Journal of bioscience and bioengineering 20010101

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