(2,4,6-Trimethylphenyl)essigsure

Mesitylacetic acid

HCID 78123CAS 4408-60-0

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Grundinformationen

Standard-SMILES: Cc1cc(C)c(CC(=O)O)c(C)c1
InChIKey: CQWMQAKKAHTCSC-UHFFFAOYSA-N
Summenformel: C11H14O2
Durchschnittliche Molmasse: 178,23 g/mol
Monoisotopische Masse: 178,09937969

Namen und Bezeichner

Bevorzugter Name: Mesitylacetic acid
IUPAC: 2-(2,4,6-trimethylphenyl)acetic acid
Lokaler Name: (2,4,6-Trimethylphenyl)essigsure
Englischer Name: MESITYLACETIC ACID
Summenformel: C11H14O2
Molmasse: 178.23

Namen und Synonyme

Mesitylacetic acid4408-60-02-(2,4,6-trimethylphenyl)acetic acid(2,4,6-Trimethylphenyl)acetic acidBenzeneacetic acid, 2,4,6-trimethyl-2,4,6-Trimethylbenzeneacetic Acid3D4D9H5LJWEINECS 224-556-0NSC 11348NSC-11348DTXSID40196032RefChem:811148

Weitere Namen anzeigen

Mesity aceti acid2,4,6-TMPACMesity acetic AcidVITAS-BB TBB000369RARECHEM AL BO 0305Mesitylaceticacid,98+%2-Mesityleneacetic acid

DTXCID50118523(2,4,6Trimethylphenyl)acetic acid224-556-02-Mesitylacetic acid2,4,6-Trimethylphenylacetic acidMesityleneacetic AcidMesitylessigsaureMFCD00014368

Datenbank-Bezeichner

CAS: 4408-60-0
PubChem CID: 78123
DTXSID: DTXSID40196032
UNII: 3D4D9H5LJW
EC Number: 224-556-0
Nikkaji: J205.788C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 177

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite or cream powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 167 · 167-171 °C(lit.)
Siedepunkt: 270.46 °C · 270.46°C (rough estimate)
Dichte: 1.0292 · 1.0292 (rough estimate)
Brechungsindex: 1.509 · 1.5090 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.4 · 4.40±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 2209880 · 2209880
InChI: 1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey: CQWMQAKKAHTCSC-UHFFFAOYSA-N
SMILES: Cc1cc(C)c(CC(O)=O)c(C)c1
CAS Datenbank: 4408 · 4408-60-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.