4-Nitrobutyric Acid Methyl Ester

CAT: 0572-TRC-N495810-10GSize: 10 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-N495810-10GSize:10 g

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CAS Number

13013-02-0

Synonyms

4-Nitrobutanoic Acid Methyl Ester; Methyl 4-Nitrobutanoate; Methyl 4-Nitrobutyrate; NSC 126459

Hazard Statement

Combustible liquid and vapour.

Smiles

COC(=O)CCC[N+](=O)[O-]

Molecular Formula

C5H9NO4

Molecular Weight

147.13

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Methyl 4-nitrobutyrate

structure in first source

CAS Number	13013-02-0
PubChem CID	25604
IUPAC Name	methyl 4-nitrobutanoate
Molecular Formula	C5H9NO4
Molecular Weight	147.13
XLogP	0.6
Topological Polar Surface Area	72.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	10
Formal Charge	0
Complexity	128

SMILES

COC(=O)CCC[N+](=O)[O-]

InChI

InChI=1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3

InChIKey

UBSPKGKFFQKZJB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13013-02-0

CID: 25604

Formula: C5H9NO4

MW: 147.13

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	147.13
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	147.05315777
Monoisotopic Mass	147.05315777
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	128
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
NAA01302	4-Nitrobutyric Acid Methyl Ester
433120-01	4-Methyl-benzenepropanoic acid methyl ester
OR1077025	Cyclohexanecarboxylic acid, 4-methyl-, methyl ester
CS-T-01925	4-Aminobenzoic Acid Methyl Ester
AAA81857	4-Pentenoic acid methyl ester
269109-01	4-Chlorosulfonylbenzoic acid methyl ester
161435	4-Hydroxybutyric Acid Methyl Ester
MBS6044227-01	4-Bromobenzoic Acid Methyl Ester
261503-01	4-Aminonicotinic acid methyl ester
431859-01	4-Chlorobutanoic acid methyl ester

4-Nitrobutyric Acid Methyl Ester

Chemical Information

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