2-Acetoxypropionic Acid

HCID 79041

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Basic information

CAS: 3853-80-3
Standard SMILES: CC(=O)OC(C)C(=O)O
InChIKey: WTLNOANVTIKPEE-UHFFFAOYSA-N
Molecular formula: C5H8O4
Average molar mass: 132.11 g/mol
Monoisotopic mass: 132.04225874

Overview

RN given refers to cpd without isomeric designation

Names & identifiers

Preferred name: 2-Acetoxypropionic Acid
IUPAC: 2-acetyloxypropanoic acid
English name: (+/-)-2-ACETOXYPROPIONIC ACID
Molecular formula: C5H8O4
Molecular weight: 132.11

Names & synonyms

535-17-12-Acetoxypropionic acidAcetolactatealpha-acetolactateDTXSID701313512RefChem:462804DTXCID401460182663-442-92-Acetoxypropanoic acid(+/-)-2-Acetoxypropionic acidAcetyllactic acidO-Acetyllactic acid

Show more names

RARECHEM AX KI 1004(+/-)2-Acetoxypropionic acid(+/-)-2-Acetoxypropionicacidpurum()-2-ACETOXYPROPIONIC ACID PURUM 98%

alpha-Acetoxypropionic acid2-acetyloxypropanoic acid3853-80-3Propanoic acid, 2-(acetyloxy)-2-(acetyloxy)propanoic acidLactic acid, acetate2-AcetoxypropionicAcidMFCD00674491

Database identifiers

CAS: 3853-80-3、535-17-1
PubChem CID: 79041
DTXSID: DTXSID701313512
UNII: 9QA2F3GU47
EC Number: 609-562-7、663-442-9
Nikkaji: J2.433.030C、J6.342H

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 129

Physicochemical properties

Boiling point: 164.01 °C · 164.01°C (rough estimate)
Density: 1.176 g/mL · 1.176 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.423
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 6 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)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Safety data

wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362