Basic information
- CAS
5396-38-3- Standard SMILES
COc1ccc(C(C)(C)C)cc1- InChIKey
MCUPBIBNSTXCPQ-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Names & identifiers
- Preferred name
- p-tert-Butylanisole
- IUPAC
- 1-tert-butyl-4-methoxybenzene
- English name
- 4-TERT-BUTYLANISOLE
- Molecular formula
- C11H16O
- Molecular weight
- 164.24
Names & synonyms
4-tert-Butylanisole5396-38-31-tert-Butyl-4-methoxybenzenep-tert-ButylanisoleAnisole, p-tert-butyl-Benzene, 1-(1,1-dimethylethyl)-4-methoxy-p-Methoxy-tert-butylbenzene4-tert-Butylphenyl methyl etherTS0X8A7M5Y4-(1,1-dimethylethyl)anisoleNSC 1266NSC-1266
Show more names
AKOS 917984-T-BUTYLANISOLEp-t-Butylanisole4-TERT-BUTYLANISOL4-tert-Butylanisole,97%4-tert-Butylanisole >
EINECS 226-412-2P-TERT-BUTYLPHENYL METHYL ETHERAI3-03091DTXSID30638334-TERT-BUTYLMETHOXYBENZENEMETHYL 4-TERT-BUTYLPHENYL ETHER1-(1,1-DIMETHYLETHYL)-4-METHOXYBENZENERefChem:858187
Database identifiers
- CAS
5396-38-3- PubChem CID
- 94750
- DTXSID
DTXSID3063833- UNII
- TS0X8A7M5Y
- EC Number
- 226-412-2
- Nikkaji
- J101.503F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 18 °C · 18°C
- Boiling point
- 80 °C · 80°C 1,5mm
- Density
- 0.938 g/mL · 0.938 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.503(lit.)
- Flash point
- 201 °F · 201 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- color
- Clear colorless to slightly yellow
- BRN
- 2041952 · 2041952
- InChI
- 1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3
- InChIKey
- MCUPBIBNSTXCPQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1)C(C)(C)C
- CAS DataBase Reference
Safety & regulation
Hazard information
Regulatory InformationChemical: Benzene, 1-(1,1-dimethylethyl)-4-methoxy-
Other Safety InformationIMAP assessments - Benzene, 1-(1,1-dimethylethyl)-4-methoxy-: Human health tier I assessment
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3271
- hs_code
- 29093090
- risk_code
- 11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-(1,1-dimethylethyl)-4-methoxy-: INACTIVE
Applications
Uses4-tert-Butylanisole is used as a reactant in nucleophilic substitution of para-substituted phenol ethers in the presence of a hypervalent iodine compound.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海利卡斯实业有限公司19821976800 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海策嵘生物科技有限公司[email protected]
Related reactions
28 records
Compound notes
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