Basic information
- Standard SMILES
COc1cc(C)cc(OC)c1OC- InChIKey
KCIZTNZGSBSSRM-UHFFFAOYSA-N- Molecular formula
- C10H14O3
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.0942943
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxytoluene
- IUPAC
- 1,2,3-trimethoxy-5-methylbenzene
- English name
- 3,4,5-Trimethoxytoluene
- Molecular formula
- C10H14O3
- Molecular weight
- 182.22
Names & synonyms
3,4,5-Trimethoxytoluene6443-69-21,2,3-Trimethoxy-5-methylbenzeneDZV7MLT5SBDTXSID80214683RefChem:90941DTXCID10137174229-239-0Benzene, 1,2,3-trimethoxy-5-methyl-5-Methylpyrogallol trimethyl ether1,2,3-Trimethoxy-5-methyl-benzene3,4,5-Trimethoxy toluene
Show more names
TriMethoxytoluene3,4,5-TrimethoxytoluTrimethoprim Lactnte3,4,5-trimethoxytoluen3,4,5-Trimethoxytolune3,4,5-Trimethoxytoluene,97%
MFCD00008397Toluene, 3,4,5-trimethoxy-EINECS 229-239-03,4,5-trimethoxy-tolueneCHEMBL156710EC 229-239-0BDBM50008538CS-W017113
Database identifiers
- CAS
6443-69-2- PubChem CID
- 80922
- DTXSID
DTXSID80214683- ChEMBL
CHEMBL156710- ChEBI
CHEBI:81354- UNII
- DZV7MLT5SB
- EC Number
- 229-239-0
- Nikkaji
- J32.101J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
Kovats Retention Index
1400；1400；1419；1421；1400；1435；1410；1406.5；1408；1395.1；1407；1404.8
2041；2041
Physicochemical properties
- Melting point
- 24 · 24-26 °C (lit.)
- Boiling point
- 117 · 117-118 °C/5 mmHg (lit.)
- Density
- 1.082 g/mL · 1.082 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.523(lit.)
- Flash point
- 166 °F · 166 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- color
- White or Colorless to Light yellow
- Specific Gravity
- 1.082 · 1.082
- BRN
- 1953791 · 1953791
- InChI
- 1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
- InChIKey
- KCIZTNZGSBSSRM-UHFFFAOYSA-N
- SMILES
- COc1cc(C)cc(OC)c1OC
- LogP
- 1.819 · 1.819 (est)
- CAS DataBase Reference
- 6443 · 6443-69-2(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1,2,3-trimethoxy-5-methyl-(6443-69-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29093090 · 29093090
- Storage Class
- 10 · 10 - Combustible liquids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (107 of 107) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 107 of 107 companies. For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 107 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 107 of 107 reports by companies.；There are 0 notifications provided by 0 of 107 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 20-10-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7738；Status: Active Update: 29-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12700
Hazard Classes and CategoriesNot Classified
Regulatory information
Regulatory InformationStatus: Active Update: 20-10-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7738；Status: Active Update: 29-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12700
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29093090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- REACH Registrations
- Active
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Applications
Uses3,4,5-Trimethoxytoluene is a reagent for oxadiazolylindazole sodium channel modulators which are neuroprotective toward hippocampal neurons.
Uses3,4,5-Trimethoxytoluene was used as a substructure model compound in the reaction of trimethoprim with free available chlorine (i.e. HOCl).
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3,4,5-Trimethoxytoluene is a member of methoxybenzenes.
Related reactions
47 records
Linked notes
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