Grundinformationen
- CAS
4707-47-5- Standard-SMILES
COC(=O)c1c(C)cc(O)c(C)c1O- InChIKey
UUQHKWMIDYRWHH-UHFFFAOYSA-N- Summenformel
- C10H12O4
- Durchschnittliche Molmasse
- 196,2 g/mol
- Monoisotopische Masse
- 196,07355886
Überblick
Methyl beta-orcinolcarboxylate is a 4-hydroxybenzoate ester.
Namen und Bezeichner
- Bevorzugter Name
- Atraric Acid
- IUPAC
- methyl 2,4-dihydroxy-3,6-dimethylbenzoate
- Lokaler Name
- Methyl-2,4-dihydroxy-3,6-dimethylbenzoat
- Englischer Name
- Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
- Summenformel
- C10H12O4
- Molmasse
- 196.2
Namen und Synonyme
4707-47-5Methyl 2,4-dihydroxy-3,6-dimethylbenzoateAtraric acidMethyl 3-methylorsellinateEvernylMethyl beta-orcinolcarboxylateBenzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl esterDTXSID9041653EVERNIATE12YH9T04QEDTXCID7021653LRG-201
Weitere Namen anzeigen
MOUSSE DE METRAMethyl β-orcinolcarboxylateVERAMOSS SPSveramoss (IFF)
beta-Resorcylic acid, 3,6-dimethyl-, methyl esterRefChem:815585225-193-0VeramossMethyl atrarateMethyl atratatemethyl2,4-dihydroxy-3,6-dimethylbenzoateMethyl 3,6-dimethylresorcylate
Datenbank-Bezeichner
- CAS
4707-47-5- PubChem CID
- 78435
- DTXSID
DTXSID9041653- ChEMBL
CHEMBL508287- ChEBI
CHEBI:144127- UNII
- 12YH9T04QE
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 216
Experimentelle und physikochemische Eigenschaften
Fragrances
Fragrance Ingredient (Methyl atrarate) -> IFRA transparency List
Fragrance
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid; Other Solid; CBI
Physikochemische Eigenschaften
- Schmelzpunkt
- 141 · 141-146 °C (lit.)
- Siedepunkt
- 360.7 · 360.7±22.0 °C(Predicted)
- Dichte
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- Dampfdruck
- 0.002 Pa · 0.002Pa at 24℃
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- Aggregatzustand
- Powder
- pka
- 8.63 · 8.63±0.28(Predicted)
- Farbe
- White to off-white
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 90.1% (1537 of 1706) of all reports.
Not Classified
Aggregated GHS information provided per 1706 reports by companies from 6 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Methyl 2,4-dihydroxy-3,6-dimethylbenzoate (EC: 225-193-0)
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2918 29 00
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 23 consumer products that contain Methyl 2,4-dihydroxy-3,6-dimethylbenzoate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester: ACTIVE
Anwendungen
VerwendenMethyl atratate is used in biological study as role of androgens in inducing distinct response of epithelial-mesenchymal transition factors in human prostate cancer cells.
Darstellung
synthetischeMethyl 3,6-dimethylresorcylate is prepared by aromatization of corresponding hydroxycyclohexenones, for example, by dehydrogenation with a suitable Nhaloimide.The intermediate hydroxycyclohexenone can be obtained either by reaction of dimethylmalonate with 4-hexen-3-one and 5-chloro-3-hexanone or by reaction of methyl propionylacetate with alkyl crotonate.Another route starts from the corresponding dimethyl-1,3-dihydroxybenzene, which is carboxylated, and the resulting dihydroxymethylbenzoic acid is esterified.
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Nachgelagerte Produkte
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