Basic information
- Standard SMILES
COc1cc(C)cc(OC)c1- InChIKey
RIZBLVRXRWHLFA-UHFFFAOYSA-N- Molecular formula
- C9H12O2
- Average molar mass
- 152.19 g/mol
- Monoisotopic mass
- 152.08372962
Overview
3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.
Names & identifiers
- Preferred name
- 3,5-Dimethoxytoluene
- IUPAC
- 1,3-dimethoxy-5-methylbenzene
- English name
- 3,5-Dimethoxytoluene
- Molecular formula
- C9H12O2
- Molecular weight
- 152.19
Names & synonyms
3,5-Dimethoxytoluene4179-19-51,3-Dimethoxy-5-methylbenzeneOrcinol dimethyl etherBenzene, 1,3-dimethoxy-5-methyl-5-Methylresorcinol dimethyl etherToluene, 3,5-dimethoxy-NSC-72352L7P9D5C5RGDTXSID8063339CHEBI:141217RefChem:91575
Show more names
SKL3053,5-Dimethoxytoluene,99%3,5-Dimethoxytoluene >3,5-DiMethoxytoluene, GC 98%1,3-dimethoxy-5-methyl-benzen3,5-Dimethoxy-1-methylbenzene
DTXCID0039988224-048-9MFCD000154353,5-dimethoxy toluene5-methyl-1,3-dimethoxybenzene1-Methyl-3,5-dimethoxybenzene1,3-dimethoxy-5-methyl-benzeneAKOS006222974
Database identifiers
- CAS
4179-19-5- PubChem CID
- 77844
- DTXSID
DTXSID8063339- ChEBI
CHEBI:141217- UNII
- L7P9D5C5RG
- EC Number
- 224-048-9
- Nikkaji
- J133.176K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 102
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3,5-Dimethoxytoluene) -> IFRA transparency List
Physicochemical properties
- Melting point
- 61 · 61-62 C
- Boiling point
- 244 °C · 244 °C (lit.)
- Density
- 1.039 g/mL · 1.039 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.522(lit.)
- Flash point
- 215 °F · 215 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Sparingly)
- form
- Liquid
- Specific Gravity
- 1.039 · 1.039
- color
- Clear colorless to yellow
- Odor
- Warm and sweet, nut-like, earthy-mossy odor
- BRN
- 2043558 · 2043558
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
- InChIKey
- RIZBLVRXRWHLFA-UHFFFAOYSA-N
- SMILES
- COc1cc(C)cc(OC)c1
- LogP
- 2.897 · 2.897 (est)
- CAS DataBase Reference
- 4179 · 4179-19-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · 3,5-Dimethoxytoluene(4179-19-5)
- EPA Substance Registry System
- 3 · 3,5-Dimethoxytoluene (4179-19-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29093090 · 29093090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1420) of reports.
Warning
H315 (99.8%): 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 1420 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzene, 1,3-dimethoxy-5-methyl-
Benzene, 1,3-dimethoxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzene, 1,3-dimethoxy-5-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29093090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzene, 1,3-dimethoxy-5-methyl-: ACTIVE
Applications
Uses3,5-Dimethoxytoluene (DMT) may be used in the synthesis of 3,5-dimethoxybenzoic acid by oxidation and 2-methoxy-6-methyl-1,4-benzoquinone by catalytic oxidation with hydrogen peroxide (H2O2)/methyltrioxorhenium (CH3ReO3) in dimethyl carbonate (DMC).
Uses3,5-Dimethoxytoluene has been suggested for use in perfume compositions as supporting note for Oakmoss and Vetiver, and as a novel note in Chypre, Fougere and Oriental fragrance types.
General Description3,5-Dimethoxytoluene (DMT) is a methoxylated phenolic derivative. It is reported to be one of the main constituent of the floral volatiles in different rose varieties. It has been biosynthesized from orcinol by two successive methylation catalyzed by O-methyltransferases (OMTs). The features of its aerobic oxidation with metal/bromide catalysts have been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.
Related reactions
16 records
Linked notes
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