4-hydroxy-2-phenylbutanoate lithium

CAT: 0926-JHD94264-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-JHD94264-01Size:50 mg

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CAS Number

2059942-64-0

MDL Number

MFCD30536064

Smiles

[Li+].C1=CC=C (C=C1) C (CCO) C (=O) [O-]

Molecular Formula

C10H11LiO3

Molecular Weight

186.2 g/mol

Controlled

Chemical Information

Lithium(1+) ion 4-hydroxy-2-phenylbutanoate

CAS Number	2059942-64-0
PubChem CID	134690911
IUPAC Name	lithium 4-hydroxy-2-phenylbutanoate
Molecular Formula	C10H11LiO3
Molecular Weight	186.2
Topological Polar Surface Area	60.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	167

SMILES

[Li+].C1=CC=C(C=C1)C(CCO)C(=O)[O-]

InChI

InChI=1S/C10H12O3.Li/c11-7-6-9(10(12)13)8-4-2-1-3-5-8;/h1-5,9,11H,6-7H2,(H,12,13);/q;+1/p-1

InChIKey

GSRBPOHRKDUDNX-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 2059942-64-0

CID: 134690911

Formula: C10H11LiO3

MW: 186.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	186.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	186.08682264
Monoisotopic Mass	186.08682264
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	167
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	2
Compound Is Canonicalized	Yes

Catalog	Name
LEA63613-01	Ethyl 4-hydroxy-4-phenylbutanoate
CGA12358-01	Ethyl 2,2-difluoro-3-hydroxy-3-phenylbutanoate
DXC58865-01	3- (2-hydroxy-4-methylphenyl) butanoate lithium
CAA29360-01	Ethyl 3-hydroxy-3-phenylbutanoate
CBA35699-01	Ethyl 2-chloro-4-phenylbutanoate
CDA10093-01	Benzyl 4-phenylbutanoate
GAA83700-01	Methyl 4-bromo-2-phenylbutanoate
YWC75053-01	Sodium 2-cyano-4-phenylbutanoate
PID27769-01	5-hydroxy-2,2-dimethylpentanoate lithium
CCA31346-01	Ethyl 2-acetyl-4-oxo-4-phenylbutanoate

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