CAS 570-08-1 1,3-Diethyl 2-acetylpropanedioate (HCID 136365)

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Basic information

CAS: 570-08-1
Standard SMILES: CCOC(=O)C(C(C)=O)C(=O)OCC
InChIKey: SQAUUQRBOCJRCW-UHFFFAOYSA-N
Molecular formula: C9H14O5
Average molar mass: 202.2 g/mol
Monoisotopic mass: 202.08412355

Names & identifiers

Preferred name: 1,3-Diethyl 2-acetylpropanedioate
IUPAC: diethyl 2-acetylpropanedioate
English name: Diethyl acetylmalonate
Molecular formula: C9H14O5
Molecular weight: 202.2

Names & synonyms

1,3-diethyl 2-acetylpropanedioateRefChem:414367681-012-9Diethyl 2-acetylmalonateDiethyl acetylmalonate570-08-1diethyl 2-acetylpropanedioatePropanedioic acid, acetyl-, diethyl esterDiethyl acetomalonateMFCD00026876C-Acetylmalonic esterEthyl acetomalonate

Show more names

ETHYL ACETYLMALONATECAS:570-08-1AKOS MSC-0248acetyldiethylMalonate

Acetylmalonic acid diethyl esterdiethyl acetylpropanedioateSCHEMBL26302Malonic acid, acetyl-, diethyl esterNSC227297NSC-227297SY017784EN300-70640

Database identifiers

CAS: 570-08-1
PubChem CID: 136365
DTXSID: DTXSID70205606
EC Number: 681-012-9
Nikkaji: J101.575C

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 215

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Boiling point: 119 · 119-120°C 17mm
Density: 1.0834 · 1.0834
refractive index: 1.4435 · 1.4435 (estimate)
Flash point: 119 · 119-120°C/17mm
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
form: Oil
pka: 8.08 · 8.08±0.46(Predicted)
color: Clear Colorless
Water Solubility: Not miscible in water.
BRN: 1781401 · 1781401
InChI: InChI=1S/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
InChIKey: SQAUUQRBOCJRCW-UHFFFAOYSA-N

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)

Aggregated GHS information provided per 5 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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29171900
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36-37
Hazard statements: H315-H319
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313