3,4,5-Trimethoxybenzoic Acid (HCID 8357)

Überblick

3,4,5-trimethoxybenzoic acid is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trimethoxybenzoic Acid
IUPAC: 3,4,5-trimethoxybenzoic acid
Englischer Name: 3,4,5-Trimethoxy benzoic acid
Summenformel: C10H12O5
Molmasse: 212.2

Namen und Synonyme

3,4,5-TRIMETHOXYBENZOIC ACID118-41-2Eudesmic acidGallic acid trimethyl etherTrimethylgallic acidTri-O-methylgallic acidBenzoic acid, 3,4,5-trimethoxy-V5C9H0SC9FNSC-2525DTXSID3059472CHEBI:454991RefChem:90933

Weitere Namen anzeigen

3,4,5-AKOS 213-36AKOS BBS-00003718RARECHEM AL BO 0043

DTXCID3033432204-248-2Veratric acid, 5-methoxy-3,4,5-Trimethoxy Benzoic AcidNSC 2525MFCD000025013,4,5-trimethoxy-benzoic acid5-methoxy-veratric acid

Datenbank-Bezeichner

CAS: 118-41-2
PubChem CID: 8357
DTXSID: DTXSID3059472
ChEMBL: CHEMBL377172
ChEBI: CHEBI:454991
UNII: V5C9H0SC9F
EC Number: 204-248-2
Nikkaji: J38.676F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 65 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 204

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point171 - 172 °C

Physical Description · 2 Einträge

Beige or white fine crystalline powder; [Acros Organics MSDS]

Solid

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-171 °C (lit.)
Siedepunkt: 225 · 225-227 °C/10 mmHg (lit.)
Dichte: 1.3006 · 1.3006 (rough estimate)
Brechungsindex: 1.514 · 1.5140 (estimate)
Flammpunkt: 225 · 225-226°C/10mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.23 · 4.23±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to yellow
Wasserlöslichkeit: SLIGHTLY SOLUBLE
BRN: 884655 · 884655
Henry's Law Constant: 7.3 · 7.3×105 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
InChI: 1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
InChIKey: SJSOFNCYXJUNBT-UHFFFAOYSA-N
SMILES: COc1cc(cc(OC)c1OC)C(O)=O
LogP: 1.9 · 1.900 (est)
CAS Datenbank: 118 · 118-41-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3,4,5-trimethoxy-(118-41-2)
EPA chemische Informationen: 3 · Benzoic acid, 3,4,5-trimethoxy- (118-41-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 39.2% (40 of 102) of reports.

Warning

H315 (59.8%): 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 102 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzoic acid, 3,4,5-trimethoxy-

Status: Active Update: 13-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19679

Benzoic acid, 3,4,5-trimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; [Acros Organics MSDS] See 2-Methoxybenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (59.8%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29189090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,4,5-trimethoxy-: ACTIVE

Anwendungen

VerwendenA metabolite of Trimebutine (T795605).

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

Methyl-3,4,5-trimethoxybenzoat 2,3-Dimethoxy-5-methyl-p-benzochinon SINENSETIN 3,4,5-Trimethoxyanilin 5-BROMOMETHYL-1,2,3-TRIMETHOXY-BENZENE Trimethobenzamid

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents.

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