Dimethyl 2-methyladipate

CAT: 0024-sc-268929Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-268929Size:5 g

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CAS Number

19780-94-0

Chemical Information

Dimethyl 2-methylhexanedioate

CAS Number	19780-94-0
PubChem CID	140596
IUPAC Name	dimethyl 2-methylhexanedioate
Molecular Formula	C9H16O4
Molecular Weight	188.22
XLogP	1.2
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	13
Formal Charge	0
Complexity	176

SMILES

CC(CCCC(=O)OC)C(=O)OC

InChI

InChI=1S/C9H16O4/c1-7(9(11)13-3)5-4-6-8(10)12-2/h7H,4-6H2,1-3H3

InChIKey

NWQGXNKQFIEUPY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19780-94-0

CID: 140596

Formula: C9H16O4

MW: 188.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	188.22
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	188.10485899
Monoisotopic Mass	188.10485899
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	176
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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