3,3-Dimethyl-1,2-cyclopropanedicarboxylic acid

HCID 263764CAS 936-87-8

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Grundinformationen

Standard-SMILES: CC1(C)C(C(=O)O)C1C(=O)O
InChIKey: MSPJNHHBNOLHOC-UHFFFAOYSA-N
Summenformel: C7H10O4
Durchschnittliche Molmasse: 158,15 g/mol
Monoisotopische Masse: 158,0579088

Namen und Bezeichner

Bevorzugter Name: 3,3-Dimethyl-1,2-cyclopropanedicarboxylic acid
IUPAC: 3,3-dimethylcyclopropane-1,2-dicarboxylic acid
Englischer Name: cis-3,3-dimethylcyclopropane-1,2-dicarboxylic acid
Summenformel: C7H10O4
Molmasse: 158.15

Namen und Synonyme

3,3-Dimethyl-1,2-cyclopropanedicarboxylic acidRefChem:10656113,3-dimethylcyclopropane-1,2-dicarboxylic acid497-42-7NSC984363,3 DIMETHYL CIS 1,2 CYCLOPROPANE DICARBOXYLIC ACIDcaronic acidNSC 984363,3-Dimethyl-1,2-cyclopropanedicarboxylic acid #SCHEMBL3385056DTXSID809182951740-84-7

Weitere Namen anzeigen

Carlonic acidcis-CaronicAcidcis-3,3-dimethylcyclopropane-1,2-dicarboxylic acid(1S,2R)-3,3-Dimethyl-cyclopropane-1,2-dicarboxylic acidrel-(1R,2S)-3,3-Dimethylcyclopropane-1,2-dicarboxylic acid1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-, (1R,2S)-rel-3,3-dimethylcyclopropane-1,2-dicarboxylic acid cis-caronic acid

AAA93687NSC-98436AKOS027322878DB-150996CS-03106053,3-Dimethylcyclopropane-1,2-dicarboxylicacidF836161,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-

Datenbank-Bezeichner

CAS: 936-87-8
PubChem CID: 263764
DTXSID: DTXSID80918295
EC Number: 178-438-8
Nikkaji: J11.781A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 196

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-179 °C
Siedepunkt: 281.928 · 281.928±23.00 °C(Press: 760.00 Torr)(predicted)
Dichte: 1.362 · 1.362±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 3.996 · 3.996±0.42(predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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.