CAS 22502-03-0 2-Methoxyethyl acetoacetate (HCID 89734)

Names & identifiers

Preferred name: 2-Methoxyethyl acetoacetate
IUPAC: 2-methoxyethyl 3-oxobutanoate
English name: 2-Methoxyethyl acetoacetate
Molecular formula: C7H12O4
Molecular weight: 160.17

Names & synonyms

2-Methoxyethyl 3-oxobutanoate2-Methoxyethyl acetoacetateAcetoacetic Acid 2-Methoxyethyl EsterButanoic acid, 3-oxo-, 2-methoxyethyl esterFN4CYZ9PV8DTXSID20177026EINECS 245-043-8EC 245-043-8RefChem:87917DTXCID1099517245-043-8PLHCSZRZWOWUBW-UHFFFAOYSA-N

Show more names

ACMOE2-MOAMethoxyethyl acetoacetatMethoxyethylacetoacetateAcetoacetate Methoxyethyl2-Methoxyethylacetoacetat2-Methyoxyethyl Acetoacetate2-Methoxyethyl 3-oxo-butyrate

22502-03-02-MethoxyethylacetoacetateMFCD00009648Nitrendipine Impurity Rmethoxyethyl acetoacetateSCHEMBL410988SY049972F0001-0791

Database identifiers

CAS: 22502-03-0
PubChem CID: 89734
DTXSID: DTXSID20177026
UNII: FN4CYZ9PV8
EC Number: 245-043-8
Nikkaji: J150.101A

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 141

Physicochemical properties

Boiling point: 120 °C20 · 120 °C20 mm Hg(lit.)
Density: 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.434(lit.)
Flash point: 218 °F · 218 °F
storage temp.: 2 · 2-8°C
form: liquid
pka: 10.37 · 10.37±0.46(Predicted)
color: clear
Water Solubility: 100 g/L · 100g/L at 20℃
BRN: 2079850 · 2079850
InChI: 1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
InChIKey: PLHCSZRZWOWUBW-UHFFFAOYSA-N
SMILES: COCCOC(=O)CC(C)=O
LogP: -0.07 · -0.070 (est)
CAS DataBase Reference: 22502 · 22502-03-0(CAS DataBase Reference)
FDA UNII: 4 CYZ9PV8 · FN4CYZ9PV8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 315 · H315-H319-H335-H360FD-H371
Precautionary statements: 202 · P202-P260-P264-P302+P352-P305+P351+P338-P308+P311
target organs: Immune system, Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T,Xi
Risk Statements: 60 · 60-61-36/37/38
Safety Statements: 53 · 53-26-45-24/25-37/39
WGK Germany: 3 · 3
HS Code: 29183000 · 29183000
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 2 Repr · Eye Irrit. 2Repr. 1BSkin Irrit. 2STOT SE 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 30-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10800

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29183000
risk_code: 60-61-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: T,Xi
safety_code: 53-26-45-24/25-37/39
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Immune system, Respiratory system
Hazard statements: H315-H319-H335-H360FD-H371
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Repr. 1BSkin Irrit. 2STOT SE 2STOT SE 3
Precautionary statements: P202-P260-P264-P302+P352-P305+P351+P338-P308+P311

Chemistry & industry

Applications

Uses2-Methoxyethyl acetoacetate is used as intermediate for the syntheses of organic chemicals and pharmaceuticals (e.g. Nimodipine). Product Data Sheet