3-Ethoxypropionic acid

HCID 61351CAS 1331-11-9

Substructure search Find similar structures

Basic information

Standard SMILES: CCOCCC(=O)O
InChIKey: JRXXEXVXTFEBIY-UHFFFAOYSA-N
Molecular formula: C5H10O3
Average molar mass: 118.13 g/mol
Monoisotopic mass: 118.06299418

Overview

See also: Ethoxypropanoic acid (annotation moved to).

Names & identifiers

Preferred name: 3-Ethoxypropionic acid
IUPAC: 3-ethoxypropanoic acid
English name: 3-Ethoxypropionic acid
Molecular formula: C5H10O3
Molecular weight: 118.13

Names & synonyms

3-Ethoxypropionic acid4324-38-3PROPANOIC ACID, 3-ETHOXY-AI3-52370EINECS 224-357-9NSC 8118NSC 16879RefChem:501218224-357-9622-870-63-Ethoxypropanoic acid1331-11-9

Show more names

Propionic acid, ethoxy-MFCD00058997O-Ethylhydracrylic AcidNSC-8118NSC-16879SCHEMBL27523JRXXEXVXTFEBIY-UHFFFAOYSA-NSC8118

Database identifiers

CAS: 1331-11-9、4324-38-3
PubChem CID: 61351
DTXSID: DTXSID70863366
EC Number: 224-357-9、622-870-6
Nikkaji: J22.106F

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 70.1

Physicochemical properties

Melting point: -10.7 °C · -10.7°C
Boiling point: 160.67 °C · 160.67°C (rough estimate)
Density: 1.0889 · 1.0889 (rough estimate)
refractive index: 1.4056 · 1.4056 (estimate)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Danger

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

Hazard information

Regulatory InformationPropanoic acid, 3-ethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 2 items

Eye Dam. 1 (100%)

Skin Irrit. 2 (100%)