CAS 1115-30-6 Butanedioic acid, 2-acetyl-, 1,4-diethyl ester (HCID 66197)

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Basic information

CAS: 1115-30-6
Standard SMILES: CCOC(=O)CC(C(C)=O)C(=O)OCC
InChIKey: DVSDDICSXBCMQJ-UHFFFAOYSA-N
Molecular formula: C10H16O5
Average molar mass: 216.23 g/mol
Monoisotopic mass: 216.09977361

Names & identifiers

Preferred name: Butanedioic acid, 2-acetyl-, 1,4-diethyl ester
IUPAC: diethyl 2-acetylbutanedioate
English name: Diethyl acetylsuccinate
Molecular formula: C10H16O5
Molecular weight: 216.23

Names & synonyms

Diethyl 2-acetylsuccinate1115-30-6NSC 233EINECS 214-223-8Butanedioic acid, 2-acetyl-, 1,4-diethyl esterAI3-05620DTXSID60870842RefChem:122038DTXCID60818527DVSDDICSXBCMQJ-UHFFFAOYSA-NDiethyl acetylsuccinatediethyl 2-acetylbutanedioate

Show more names

DEASAKOS MSC-0249DIETHYL ACETYLSUCCINATESDiethyl acetylsuccinate,99%

Diethyl acetosuccinateButanedioic acid, acetyl-, diethyl esterEthyl acetylsuccinateAcetylsuccinic acid diethyl esterMFCD00009157Succinic acid, acetyl-, diethyl ester1,4-diethyl 2-acetylbutanedioateDiethyl-2-acetylsuccinate

Database identifiers

CAS: 1115-30-6
PubChem CID: 66197
DTXSID: DTXSID60870842
EC Number: 214-223-8
Nikkaji: J134.660A

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 15
Formal charge: 0
Complexity: 246

Physicochemical properties

Melting point: -8 °C · -8 °C
Boiling point: 180 · 180-183 °C/50 mmHg (lit.)
Density: 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
vapor pressure: 2.8 Pa · 2.8Pa at 25℃
refractive index: 20 · n20/D 1.435(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
pka: 10.63 · 10.63±0.59(Predicted)
color: Clear slightly yellow
Water Solubility: 15 g/L · 15g/L at 20℃
InChI: 1S/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
InChIKey: DVSDDICSXBCMQJ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(C(C)=O)C(=O)OCC
LogP: 0.25 · 0.25
CAS DataBase Reference: 1115 · 1115-30-6(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (6 of 6) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 6 of 6 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 6 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 6 of 6 reports by companies.；There are 0 notifications provided by 0 of 6 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 23-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18399

Hazard Classes and CategoriesNot Classified

Regulatory information

Regulatory InformationStatus: Active Update: 23-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18399

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29183000
safety_code: 24/25
hazard_class: IRRITANT
Storage Class

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanedioic acid, 2-acetyl-, 1,4-diethyl ester: ACTIVE

Applications

UsesDiethyl 2-Acetylsuccinate functions as a reagent in the synthesis of Coumarin and Coumarin-3-acetic acid derivatives that exhibites antimicrobial activities against variety of gram positive and gram negative bacteria.