Mono-Benzyl malonate

CAT: 0926-QBA20426Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-QBA20426Size:25 g

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CAS Number

40204-26-0

MDL Number

MFCD00138132

Smiles

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

Molecular Formula

C10H10O4

Molecular Weight

194.18 g/mol

Controlled

Chemical Information

3-(Benzyloxy)-3-oxopropanoic acid

3-(benzyloxy)-3-oxopropanoic acid is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and a benzyl ester. It is functionally related to a benzyl alcohol and a malonic acid.

CAS Number	40204-26-0
PubChem CID	181659
IUPAC Name	3-oxo-3-phenylmethoxypropanoic acid
Molecular Formula	C10H10O4
Molecular Weight	194.18
XLogP	1.7
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	14
Formal Charge	0
Complexity	206

SMILES

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

InChI

InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

InChIKey

CFLAHQSWDKNWPW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 40204-26-0

CID: 181659

Formula: C10H10O4

MW: 194.18

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	194.18
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	194.05790880
Monoisotopic Mass	194.05790880
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	206
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

Related Products

Catalog	Name
FD12154-01	Diethyl malonate
NAA09567	Potassium malonate
CCA26739	Benzyl Methyl Malnonate
FB11117-01	Bis (trimethylsilyl) malonate
FM157339-01	PF 06651600 malonate
FE34925-01	Ethyl hydrogen malonate
FE13371-01	Ethyl potassium malonate
FC04271-01	Cyclic isopropylidene malonate
FM74214-01	6’’-malonate-complanatuside
FM56847-01	Mono (lactosylamido) mono (succinimidyl) suberate

Alternative Products

Catalog	Name
sc-235885	Mono-Benzyl malonate
sc-228610	Mono-Ethyl malonate
456479-01	Mono-tert-butyl Malonate
sc-358368	Mono-4-Nitrobenzyl malonate
OR13710-01	Mono- (tert-Butyl) malonate
sc-239321	Benzyl methyl malonate
sc-278757	Benzyl ethyl malonate
sc-353665	Magnesium mono-p-nitrobenzyl malonate
442549-01	Benzyl tert-butyl malonate
456481-01	Mono-tert-butyl Malonate-N-succinimide

Mono-Benzyl malonate

Chemical Information

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