Propanoic acid, 3-ethoxy-3-imino-, ethyl ester

HCID 75346

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Basic information

CAS: 27317-59-5
Standard SMILES: CCOC(=N)CC(=O)OCC
InChIKey: ZAKAONRTRWRIJT-UHFFFAOYSA-N
Molecular formula: C7H13NO3
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.08954328

Names & identifiers

Preferred name: Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
IUPAC: ethyl 3-ethoxy-3-iminopropanoate
English name: ethyl 3-ethoxy-3-iminopropionate
Molecular formula: C7H13NO3
Molecular weight: 159.18

Names & synonyms

ethyl 3-ethoxy-3-iminopropanoatePropanoic acid, 3-ethoxy-3-imino-, ethyl esterEthyl 3-ethoxy-3-iminopropionateUNII-FZO52Q3D3IEINECS 248-400-6FZO52Q3D3IDTXSID40469953-ethoxy-3-iminopropionic acid ethyl esterRefChem:176369DTXCID2026995ETHYL (1-ETHOXYFORMIMIDOYL)ACETATEETHYL 2-(ETHOXYCARBONYL)ACETIMIDATE

Show more names

Ethyl Acetate Impurity 162ethyl-ethoxy-imido-propionateEthyl-β-imino-β-ethoxypropionateEthyl β-imino-β-ethoxypropionateβ-Imino-β-ethoxypropionic acid ethyl ester3-Imino-3-ethoxypropionic acid ethyl ester

ACETIC ACID, (1-ETHOXYFORMIMIDOYL)-, ETHYL ESTER248-400-6ZAKAONRTRWRIJT-UHFFFAOYSA-N27317-59-5MFCD00171046Ethyl3-ethoxy-3-iminopropanoateSCHEMBL873457CHEMBL3301738

Database identifiers

CAS: 27317-59-5
PubChem CID: 75346
DTXSID: DTXSID4046995
ChEMBL: CHEMBL3301738
EC Number: 248-400-6
Nikkaji: J25.569F

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 59.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 145

Physicochemical properties

Boiling point: 185.7 · 185.7±42.0 °C(Predicted)
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.46 · 6.46±0.70(Predicted)
FDA UNII: 52 Q3D3I · FZO52Q3D3I
EPA Substance Registry System: 3 · Propanoic acid, 3-ethoxy-3-imino-, ethyl ester (27317-59-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
TSCA: TSCA listed

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

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H315-H319-H332-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501