Dimethyl Benzylmalonate

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CAS Number

49769-78-0

Synonyms

Benzylmalonic Acid Dimethyl Ester

MDL Number

MFCD01445471

Purity

>95.0%

Smiles

COC (=O) C (CC1=CC=CC=C1) C (=O) OC

Chemical Information

1,3-Dimethyl 2-(phenylmethyl)propanedioate

CAS Number	49769-78-0
PubChem CID	10900856
IUPAC Name	dimethyl 2-benzylpropanedioate
Molecular Formula	C12H14O4
Molecular Weight	222.24
XLogP	2
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	16
Formal Charge	0
Complexity	227

SMILES

COC(=O)C(CC1=CC=CC=C1)C(=O)OC

InChI

InChI=1S/C12H14O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3

InChIKey

ZMYJSOIMFGAQRQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 49769-78-0

CID: 10900856

Formula: C12H14O4

MW: 222.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.24
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	222.08920892
Monoisotopic Mass	222.08920892
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	227
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
OR75546-01	Diethyl benzylmalonate
OR27531	Di (2,4,6-trichlorophenyl) 2-benzylmalonate
PC3016T-01	Dimethyl tetrafluorosuccinate
BUP18105	Dimethyl malonate
OR1012944-01	Dimethyl Tetradecanedioate
OR1029925-01	Dimethyl Isopropylmalonate
OR95996-01	Dimethyl phenylphosphonite
OR24745-01	Dimethyl camphorate
OR1012936-01	Dimethyl Diisobutylmalonate
OR942307-01	Dimethyl methylsuccinate