2-Propoxyacetic acid

CAT: 0127-OR962755-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR962755-01Size:100 mg

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CAS Number

54497-00-6

MDL Number

MFCD09744041

Purity

98%

Smiles

CCCOCC(=O)O

Chemical Information

2-Propoxyacetic acid

CAS Number	54497-00-6
PubChem CID	100383
IUPAC Name	2-propoxyacetic acid
Molecular Formula	C5H10O3
Molecular Weight	118.13
XLogP	0.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	8
Formal Charge	0
Complexity	70

SMILES

CCCOCC(=O)O

InChI

InChI=1S/C5H10O3/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)

InChIKey

SGUYGLMQEOSQTH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54497-00-6

CID: 100383

Formula: C5H10O3

MW: 118.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	118.13
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	118.062994177
Monoisotopic Mass	118.062994177
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	70.1
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

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Catalog	Name
YLC41311-01	2- (4-Fluoro-2-methylphenyl) -2-propoxyacetic acid
D3727-70	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
MBS6054549-01	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
A0536-45	2-Acetylthioisobutyric Acid ((2-Acetylthio) -2-methylpropanoic Acid)
MBS6023740-01	2-Acetylthioisobutyric Acid ((2-Acetylthio)-2-methylpropanoic Acid)
AR-V01417-01	Vildagliptin carboxylic acid 2,2,2-trifluoroacetic acid
14633379-250g	Homophthalic acid (2-Carboxyphenylacetic acid)
214461	2-Propylvaleric Acid (Valproic Acid)
FD29145-01	2,2-Dimethylsuccinic acid