3,3-Diethoxypropanoic acid

HCID 415282

Notes Reactions

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Basic information

CAS: 6191-97-5
Standard SMILES: CCOC(CC(=O)O)OCC
InChIKey: AKTDHHFJFNIILG-UHFFFAOYSA-N
Molecular formula: C7H14O4
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.08920893

Names & identifiers

Preferred name: 3,3-Diethoxypropanoic acid
IUPAC: 3,3-diethoxypropanoic acid
English name: 3,3-DIETHOXY-PROPIONIC ACID
Molecular formula: C7H14O4
Molecular weight: 162.18

Names & synonyms

3,3-diethoxypropanoic acid6191-97-5DTXSID00328918RefChem:270241DTXCID60280023818-386-13,3-DIETHOXY-PROPIONIC ACIDMFCD062080543,3-diethoxypropionic acid3,3-diethoxypropanoicacid3,3-dietho-xypropionic acidSCHEMBL202165

Show more names

RARECHEM AL BO 0407Propanoic acid, 3,3-diethoxy-

AKTDHHFJFNIILG-UHFFFAOYSA-NGAA19197AKOS006292230GS-5677DA-24812SY108752CS-0454272EN300-142658

Database identifiers

CAS: 6191-97-5
PubChem CID: 415282
DTXSID: DTXSID00328918
EC Number: 818-386-1

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 107

Physicochemical properties

Boiling point: 236.7 · 236.7±30.0 °C(Predicted)
Density: 1.068 · 1.068±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.86 · 3.86±0.10(Predicted)
Appearance: Light yellow to yellow Liquid
InChI: InChI=1S/C7H14O4/c1-3-10-7(11-4-2)5-6(8)9/h7H,3-5H2,1-2H3,(H,8,9)
InChIKey: AKTDHHFJFNIILG-UHFFFAOYSA-N
SMILES: C(O)(=O)CC(OCC)OCC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362