Methyl 4-nitrobutyrate

HCID 25604CAS 13013-02-0

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)CCC[N+](=O)[O-]
InChIKey: UBSPKGKFFQKZJB-UHFFFAOYSA-N
Molecular formula: C5H9NO4
Average molar mass: 147.13 g/mol
Monoisotopic mass: 147.05315777

Overview

structure in first source

Names & identifiers

Preferred name: Methyl 4-nitrobutyrate
IUPAC: methyl 4-nitrobutanoate
English name: Methyl 4-nitrobutyrate
Molecular formula: C5H9NO4
Molecular weight: 147.13

Names & synonyms

Methyl 4-nitrobutyrate13013-02-0BUTYRIC ACID, 4-NITRO-, METHYL ESTERDTXSID30156362RefChem:157638DTXCID2078853235-866-0Methyl 4-nitrobutanoate4-Nitrobutyric acid methyl esterButanoic acid, 4-nitro-, methyl esterMFCD00007408NSC 126459

Show more names

CBI-BB ZERO/005216Methyl 4-nitrobutyrate 97%4-nitro-butyricacimethylesterMethyl 4-nitrobutyrate,80%,tech.4-Nitrobutanoic acid methyl esterMETHYL 4-NITROBUTYRATE, TECH. 80%

EINECS 235-866-0METHYL4-NITROBUTYRATEBRN 1766154SCHEMBL974959Methyl 4-nitrobutyrate, 97%NSC126459NSC-126459SY103838

Database identifiers

CAS: 13013-02-0
PubChem CID: 25604
DTXSID: DTXSID30156362
ChEMBL: CHEMBL3358703
EC Number: 235-866-0
Nikkaji: J129.135A

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 128

Physicochemical properties

Boiling point: 106 · 106-110 °C9 mm Hg(lit.)
Density: 1.149 g/mL · 1.149 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.438(lit.)
Flash point: 185 °F · 185 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol (Slightly)
pka: 8.27 · 8.27±0.29(Predicted)
form: Oil
color: Colourless
BRN: 1766154 · 1766154
InChI: 1S/C5H9NO4/c1-10-5(7)3-2-4-6(8)9/h2-4H2,1H3
InChIKey: UBSPKGKFFQKZJB-UHFFFAOYSA-N
SMILES: COC(=O)CCC[N+]([O-])=O
LogP: 0.48 · 0.480 (est)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
RTECS: 5950970 · ET5950970
HS Code: 29159000 · 29159000
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
rtecs: ET5950970
hs_code: 29159000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P