Basic information
- CAS
118-41-2- Standard SMILES
COc1cc(C(=O)O)cc(OC)c1OC- InChIKey
SJSOFNCYXJUNBT-UHFFFAOYSA-N- Molecular formula
- C10H12O5
- Average molar mass
- 212.2 g/mol
- Monoisotopic mass
- 212.06847348
Overview
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.
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxybenzoic Acid
- IUPAC
- 3,4,5-trimethoxybenzoic acid
- English name
- 3,4,5-Trimethoxy benzoic acid
- Molecular formula
- C10H12O5
- Molecular weight
- 212.2
Names & synonyms
3,4,5-TRIMETHOXYBENZOIC ACID118-41-2Eudesmic acidGallic acid trimethyl etherTrimethylgallic acidTri-O-methylgallic acidBenzoic acid, 3,4,5-trimethoxy-V5C9H0SC9FNSC-2525DTXSID3059472CHEBI:454991RefChem:90933
Show more names
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
Database identifiers
- CAS
118-41-2- PubChem CID
- 8357
- DTXSID
DTXSID3059472- ChEMBL
CHEMBL377172- ChEBI
CHEBI:454991- UNII
- V5C9H0SC9F
- EC Number
- 204-248-2
- Nikkaji
- J38.676F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point171 - 172 °C
Physical Description
Beige or white fine crystalline powder; [Acros Organics MSDS]
Solid
Physicochemical properties
- Melting point
- 168 · 168-171 °C (lit.)
- Boiling point
- 225 · 225-227 °C/10 mmHg (lit.)
- Density
- 1.3006 · 1.3006 (rough estimate)
- refractive index
- 1.514 · 1.5140 (estimate)
- Flash point
- 225 · 225-226°C/10mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29189090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,4,5-trimethoxy-: ACTIVE
Applications
Description3,4,5-Trimethoxybenzoic acid is an important fine chemical product or pharmaceutical intermediate, which is widely used in the fields of medicine, dye, food and fine chemical industry.
UsesA metabolite of Trimebutine (T795605).
Uses3,4,5-Trimethoxybenzoic acid is used as intermediates in medicine and organic synthesis. It acts as a metabolite of trimebutine. It is widely used in making dyes and inks, photographic developers and used as astringents in medically.
Upstream & downstream products
Upstream raw materials
Related reactions
571 records
Compound notes
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