6-tert-Butyl-3-methylanisole
Basic information
- CAS
88-40-4- Standard SMILES
COc1cc(C)ccc1C(C)(C)C- InChIKey
NFDFEFJTYRAHEM-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- 6-tert-Butyl-3-methylanisole
- IUPAC
- 1-tert-butyl-2-methoxy-4-methylbenzene
- English name
- 2-tert-butyl-5-methylanisole
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
88-40-42-tert-Butyl-5-methylanisoleBenzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-1-tert-Butyl-2-Methoxy-4-methylbenzene6-tert-Butyl-3-Methylanisole1-(1,1-DIMETHYLETHYL)-2-METHOXY-4-METHYLBENZENEAnisole, 2-tert-butyl-5-methyl-PZP00ZS37EAI3-02456EINECS 201-827-14-TERT-BUTYL-3-METHOXYTOLUENEDTXSID2058966
Show more names
3-Methoxy-4-tert-butyltoluene1-Methoxy-2-tert-butyl-5-methylbenzene
NFDFEFJTYRAHEM-UHFFFAOYSA-RefChem:544354DTXCID2048614201-827-1InChI=1/C12H18O/c1-9-6-7-10(12(2,3)4)11(8-9)13-5/h6-8H,1-5H31-tert-butyl-2-methoxy-4-methyl-benzeneUNII-PZP00ZS37EBenzene,1-(1,1-dimethylethyl)-2-methoxy-4-methyl-
Database identifiers
- CAS
88-40-4- PubChem CID
- 66615
- DTXSID
DTXSID2058966- UNII
- PZP00ZS37E
- EC Number
- 201-827-1
- Nikkaji
- J59.947F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 23 · 23-24 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 228 °C · 228 °C
- Density
- 0.907 · 0.907±0.06 g/cm3(Predicted)
- Odor
- Leathery, spicy, Animalic, Phenolic with subtle Musk Ambrette-like nuances
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.758 · 4.758 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 ZS37E · PZP00ZS37E
- EPA Substance Registry System
- 1 · Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl- (88-40-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 413 · H413-H302-H319
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 69.5% (89 of 128) of all reports.
Warning
H302 (30.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 128 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-
Other Safety InformationIMAP assessments - Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (30.5%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H413-H302-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-: INACTIVE
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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