Basic information
- CAS
621-23-8- Standard SMILES
COc1cc(OC)cc(OC)c1- InChIKey
LKUDPHPHKOZXCD-UHFFFAOYSA-N- Molecular formula
- C9H12O3
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.07864424
Overview
1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.
Names & identifiers
- Preferred name
- 1,3,5-Trimethoxybenzene
- IUPAC
- 1,3,5-trimethoxybenzene
- English name
- 1,3,5-Trimethoxybenzene
- Molecular formula
- C9H12O3
- Molecular weight
- 168.19
Names & synonyms
1,3,5-Trimethoxybenzene621-23-8Phloroglucinol trimethyl ethersym-TrimethoxybenzeneBenzene, 1,3,5-trimethoxy-1,3,5-TrimethyoxybenzeneDTXSID004596300VJI3VG3DNSC-90060DTXCID8025963CHEBI:31038RefChem:412646
Show more names
2,4,6-Trimethoxybenzene1,3,5-Methoxybenzene1,3,5-Trimethoxybenzene Vetec(TM) reagent grade, 98%Phloroglucinol trimethyl ether, 3,5-Dimethoxyanisole1,3,5-TriMethoTRISMETHOXYBENZENE5-TriMethoxybenzene
210-673-4MFCD00008385Phloroglucinol Impurity 27NCGC00095239-011,3,5-Trimethoxybenzene (JAN)1,3,5-TRIMETHOXYBENZENE [JAN]CAS-621-23-8O,O,O-1,3,5-Trimethylresorcinol
Database identifiers
- CAS
621-23-8- PubChem CID
- 69301
- DTXSID
DTXSID0045963- ChEMBL
CHEMBL1605492- ChEBI
CHEBI:31038- UNII
- 00VJI3VG3D
- EC Number
- 210-673-4
- Nikkaji
- J6.831D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 91.2
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Ethers, Other
FragrancesFragrance Ingredient (Benzene, 1,_3,_5-_trimethoxy-) -> IFRA transparency List
Physical DescriptionWhite crystalline solid; [MSDSonline]
Collision Cross Section
126.27 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
130.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 50 · 50-53 °C (lit.)
- Boiling point
- 255 °C · 255 °C (lit.)
- Density
- 1 · 1,126g/cm
- refractive index
- 1 · 1,533
- Flash point
- 186 °F · 186 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear, colorless
- form
- Crystalline Powder
- color
- White to cream
- Water Solubility
- insoluble
- BRN
- 1307993 · 1307993
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
- InChIKey
- LKUDPHPHKOZXCD-UHFFFAOYSA-N
- SMILES
- COc1cc(OC)cc(OC)c1
- LogP
- 1.605 · 1.605 (est)
- CAS DataBase Reference
- 621 · 621-23-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 VJI3VG3D · 00VJI3VG3D
- NIST Chemistry Reference
- 1 · 1,3,5-Trimethoxybenzene(621-23-8)
- EPA Substance Registry System
- 1 · 1,3,5-Trimethoxybenzene (621-23-8)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn,F
- Risk Statements
- 22 · 22-20/21/22
- Safety Statements
- 24 · 24/25-36-26
- RIDADR
- 1325 · 1325
- WGK Germany
- 3 · 3
- RTECS
- 2810000 · DC2810000
- Hazard Note
- Flammable Solid/Harmful
- TSCA
- TSCA listed
- HazardClass
- 4.1 · 4.1
- PackingGroup
- III
- HS Code
- 29093090 · 29093090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 103 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzene, 1,3,5-trimethoxy-
Other Safety InformationIMAP assessments - Benzene, 1,3,5-trimethoxy-: Human health tier I assessment
Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DC2810000
- ridadr
- 1325
- hs_code
- 29093090
- risk_code
- 22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,F
- hazard_note
- Flammable Solid/Harmful
- safety_code
- 24/25-36-26
- hazard_class
- 4.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzene, 1,3,5-trimethoxy-: ACTIVE
Applications
Uses1,3,5-Trimethoxybenzene is a major scent component of the Chinese rose odour. 1,3,5-Trimethoxybenzene is also a useful synthetic intermediate and is used to synthesize triaryl- and triheteroarylmethanes.
General Description1,3,5-Trimethoxybenzene effectively cleaves p-methoxybenzyl protecting group on various alcohols and acids. It is the major scent compound present in Chinese rose species.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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孝感深远化工有限公司15527621225; 15527621225 · [email protected]
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玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
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成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
Additional notes
DefinitionChEBI: 1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.
Related reactions
435 records
Compound notes
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