Methyl 3,5-dioxohexanoate

CAT: 0127-OR95105-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR95105-01Size:100 mg

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CAS Number

29736-80-9

MDL Number

MFCD12547105

Purity

95%

Smiles

CC(CC(CC(OC)=O)=O)=O

Chemical Information

Methyl 3,5-dioxohexanoate

CAS Number	29736-80-9
PubChem CID	538296
IUPAC Name	methyl 3,5-dioxohexanoate
Molecular Formula	C7H10O4
Molecular Weight	158.15
XLogP	-0.2
Topological Polar Surface Area	60.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	183

SMILES

CC(=O)CC(=O)CC(=O)OC

InChI

InChI=1S/C7H10O4/c1-5(8)3-6(9)4-7(10)11-2/h3-4H2,1-2H3

InChIKey

JUKCTOHWTHYRPF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29736-80-9

CID: 538296

Formula: C7H10O4

MW: 158.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.15
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	158.05790880
Monoisotopic Mass	158.05790880
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	183
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1027075-01	Ethyl 5-Methyl-2,4-Dioxohexanoate
OR1047894-01	Ethyl 3,5-dioxohexanoate
OR30152-01	Ethyl 5,5-dimethyl-2,4-dioxohexanoate
OR1041636-01	Ethyl 2,4-dioxohexanoate
OR1040542-01	Methyl 3-methyl-5-nitropicolinate
OR908081-01	Methyl 3-methyl-5-nitrobenzoate
OR1085946-01	Methyl 3-methyl-5- (methylthio) benzoate
OR96188-01	Methyl 2-methyl-3,5-dinitrobenzoate
PC1004066-01	Methyl 3-methyl-5- (trifluoromethoxy) benzoate
OR1089728-01	Methyl (3-methyl-5-propoxyphenyl) sulfane

Catalog	Name
VAA57764-01	Methyl 5-methyl-2,4-dioxohexanoate
SGA40868-01	Methyl 3-methyl-2,4-dioxohexanoate
RG-E140137-01	Ethyl 5-methyl-2,4-dioxohexanoate
abx181286-01	Ethyl5-methyl-2,4-dioxohexanoate
AP KR 0444-01	Methyl 2-[ (3-bromo-1,4-dioxonaphthalen-2-yl) methyl]-3,5-dioxohexanoate
PAA98318-01	Methyl 3-methyl-5-oxohexanoate
HUA31123	Methyl 3-methyl-5-nitrobenzoate
239747-01	Methyl 5-methyl-3-isoxazolecarboxylate
GTR19254672-01	Methyl 5-methyl-3-oxohexanoate
TRC-M573470-1G	5-Methyl-3-[(5-methyl-1,3-oxazolidin-3-yl)methyl]-1,3-oxazolidine