Adipic Acid Monomethyl Ester

CAT: 0127-OR1012230-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR1012230-01Size:100 g

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CAS Number

627-91-8

MDL Number

MFCD00080482

Purity

96%

Smiles

COC(=O)CCCCC(=O)O

Chemical Information

monoMethyl adipate

Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.

CAS Number	627-91-8
PubChem CID	12328
IUPAC Name	6-methoxy-6-oxohexanoic acid
Molecular Formula	C7H12O4
Molecular Weight	160.17
XLogP	0.7
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	141

SMILES

COC(=O)CCCCC(=O)O

InChI

InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)

InChIKey

UOBSVARXACCLLH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 627-91-8

CID: 12328

Formula: C7H12O4

MW: 160.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.17
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	160.07355886
Monoisotopic Mass	160.07355886
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	141
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
OR72392-01	Adipic acid monoethyl ester
BIA4002	Adipic acid monobenzyl ester
OR1012229-01	Adipic Acid Divinyl Ester
OR79472-01	Sebacic acid monomethyl ester
OR315402-01	Suberic acid monomethyl ester
OR313077-01	Dodecanedioic acid monomethyl ester
OR1919-01	Adipic acid dihydrazide
OR1042399-01	Cis-Cyclobutane-1,2-dicarboxylic acid monomethyl ester
OR924889-01	5-Norbornene-2,3-dicarboxylic acid monomethyl ester
OR322209-01	Glutaric acid monoethyl ester

Catalog	Name
90026433	Adipic acid monomethyl ester
441009-01	Adipic Acid Monomethyl Monohydrazide
T29660-01	Adipic acid dicyclohexyl ester
sc-233822	Adipic acid monoethyl ester
RG-A260548-01	Adipic Acid Diethyl Ester
sc-470075	Adipic acid monobenzyl ester
AR-A05700-01	Adipic Acid Pentamethylene Ester
TRC-F500390-50MG	Fumaric Acid Monomethyl Ester
sc-358556A	Succinic Acid Monomethyl Ester
FM53584-01	Maleic acid monomethyl ester