Trimethyl Aconitate

CAT: 0024-sc-391421Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-391421Size:500 mg

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CAS Number

20820-77-3

Chemical Information

Trimethyl aconitate

CAS Number	20820-77-3
PubChem CID	5356860
IUPAC Name	trimethyl (Z)-prop-1-ene-1,2,3-tricarboxylate
Molecular Formula	C9H12O6
Molecular Weight	216.19
XLogP	0
Topological Polar Surface Area	78.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	15
Formal Charge	0
Complexity	291

SMILES

COC(=O)C/C(=C/C(=O)OC)/C(=O)OC

InChI

InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4-

InChIKey

DZAIBGWGBBQGPZ-XQRVVYSFSA-N

Chemical Structure

2D Structure

CAS: 20820-77-3

CID: 5356860

Formula: C9H12O6

MW: 216.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.19
XLogP3	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	216.06338810
Monoisotopic Mass	216.06338810
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	291
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-391487	Trimethyl (E) -Aconitate
sc-251353	Trimethyl phosphate
sc-251349	Trimethyl orthoacetate
sc-237337	Trimethyl orthobenzoate
sc-272722	Trimethyl thiophosphate
sc-251350	Trimethyl orthobutyrate
sc-251352	Trimethyl orthovalerate
sc-473336	Trimethyl Orthomethoxyacetate
sc-460004	Trimethyl borate
sc-229587B	Trimethyl citrate

Catalog	Name
022427	Trimethyl Aconitate
022426	Trimethyl (E) -Aconitate
MBS6117740-01	Trimethyl (E)-Aconitate
T34939	Triethyl aconitate
T17375	Triallyl Aconitate
AP80295	Aconitate hydratase, mitochondrial
TRC-T756895-250MG	(1E)-Tributyl Aconitate
abx345247-01	Aconitate hydratase A (acnA) Antibody