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6975-85-5

6975-85-5 | 4-Methoxybutan-2-one

CAS No: 6975-85-5 Catalog No: AG005I0X MDL No:MFCD08704277

Product Description

Catalog Number:
AG005I0X
Chemical Name:
4-Methoxybutan-2-one
CAS Number:
6975-85-5
Molecular Formula:
C5H10O2
Molecular Weight:
102.1317
MDL Number:
MFCD08704277
IUPAC Name:
4-methoxybutan-2-one
InChI:
InChI=1S/C5H10O2/c1-5(6)3-4-7-2/h3-4H2,1-2H3
InChI Key:
DRWOJIIXBYNGGW-UHFFFAOYSA-N
SMILES:
COCCC(=O)C
NSC Number:
20545

Properties

Complexity:
59.1  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
102.068g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
102.133g/mol
Monoisotopic Mass:
102.068g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3  

Literature

Title Journal
Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules. The journal of physical chemistry. A 20051229

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