Grundinformationen
- CAS
480-63-7- Standard-SMILES
Cc1cc(C)c(C(=O)O)c(C)c1- InChIKey
FFFIRKXTFQCCKJ-UHFFFAOYSA-N- Summenformel
- C10H12O2
- Durchschnittliche Molmasse
- 164,2 g/mol
- Monoisotopische Masse
- 164,08372962
Überblick
2,4,6-trimethylbenzoic acid is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.
Namen und Bezeichner
- Bevorzugter Name
- 2,4,6-Trimethylbenzoic acid
- IUPAC
- 2,4,6-trimethylbenzoic acid
- Lokaler Name
- 2,4,6-Trimethylbenzoesure
- Englischer Name
- 2,4,6-Trimethylbenzoic acid
- Summenformel
- C10H12O2
- Molmasse
- 164.2
Namen und Synonyme
2,4,6-TRIMETHYLBENZOIC ACID480-63-7Mesitylenecarboxylic acidbeta-Isodurylic acidBenzoic acid, 2,4,6-trimethyl-Mesitylene carboxylic acidDTXSID60482004PU2HG6787NSC-1119DTXCID4028175CHEBI:64830RefChem:442962
Weitere Namen anzeigen
TMBAb-Isodurylic acidRARECHEM AL BO 0328beta-isodurylicacid2,4,6-TrimethylbenzoTriMethylbenzoic aci6-TriMethylbenzoic acid
207-553-9Mesitoic acid2,4,6-trimethyl-benzoic acid.beta.-Isodurylic acid2,4,6-TrimethylbenzoicacidMFCD00002481NSC1119Tox21_303453
Datenbank-Bezeichner
- CAS
480-63-7- PubChem CID
- 10194
- DTXSID
DTXSID6048200- ChEMBL
CHEMBL3185447- ChEBI
CHEBI:64830
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 165
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesBoiling point
LogP3.69
Collision Cross Section140.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6048200]
Physikochemische Eigenschaften
- Schmelzpunkt
- 152 · 152-155 °C (lit.)
- Siedepunkt
- 288.61 °C · 288.61°C (estimate)
- Dichte
- 1.067 · 1.0670 (estimate)
- Brechungsindex
- 1.5198 · 1.5198 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chlorform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 1 · pK1:3.448 (25°C)
- Farbe
- White to Off-White
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationBenzoic acid, 2,4,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- RTECS-Nr.
- DI0887010
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 22-24/25-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 2,4,6-trimethyl-: ACTIVE
Anwendungen
VerwendenMesitoic acid can be used for its antioxidant.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
496
Notizen zur Verbindung
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