2,3-Dimethylbernsteinsure

2,3-Dimethylsuccinic acid

HCID 11848CAS 13545-04-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(C(=O)O)C(C)C(=O)O
InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N
Summenformel: C6H10O4
Durchschnittliche Molmasse: 146,14 g/mol
Monoisotopische Masse: 146,0579088

Namen und Bezeichner

Bevorzugter Name: 2,3-Dimethylsuccinic acid
IUPAC: 2,3-dimethylbutanedioic acid
Lokaler Name: 2,3-Dimethylbernsteinsure
Englischer Name: 2,3-Dimethylsuccinic acid
Summenformel: C6H10O4
Molmasse: 146.14

Namen und Synonyme

2,3-Dimethylsuccinic acid13545-04-5CHEBI:167506RefChem:908663236-915-92,3-dimethylbutanedioic acid2,3-Butanedicarboxylic acidSuccinic acid, 2,3-dimethyl-Butanedioic acid, 2,3-dimethyl-MFCD00002657608-39-9(-)-2,3-Dimethylbutanedioic acid

Weitere Namen anzeigen

2,3-Dimethylsuccinic acid >=99%alpha,beta-Dimethylsuccinic acidALPHA,ALPHA'-DIMETHYLSUCCINIC ACID2,3-Dimethylsuccinic acid, mixture of DL and meso2,3-Dimethylsuccinic acid,99%,mixture of DL and meso

EINECS 236-915-9.alpha.,.beta.-Dimethylsuccinic acidSuccinic acid,3-dimethyl-, meso-meso-2,3-Dimethyl-butanedioic acidNSC 400523trans-2,3-Dimethylsuccinic acid(2r,3r)-2,3-dimethylsuccinic acid57694-62-9

Datenbank-Bezeichner

CAS: 13545-04-5、57694-62-9、608-39-9、608-40-2
PubChem CID: 11848
DTXSID: DTXSID40871958
ChEBI: CHEBI:167506
EC Number: 236-915-9
Nikkaji: J8.124H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 134

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-122 °C
Siedepunkt: 311.39 °C · 311.39°C (rough estimate)
Dichte: 1.4528 · 1.4528 (rough estimate)
Brechungsindex: 1.4328 · 1.4328 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.94 · 3.94±0.10(Predicted)
Aggregatzustand: powder
Wasserlöslichkeit: 30 g/L · 30g/L(14 ºC)
BRN: 1723932 · 1723932
InChI: 1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N
SMILES: CC(C(C)C(O)=O)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.