2-tert-Butyl-4-ethylphenol
Basic information
- CAS
96-70-8- Standard SMILES
CCc1ccc(O)c(C(C)(C)C)c1- InChIKey
LZHCVNIARUXHAL-UHFFFAOYSA-N- Molecular formula
- C12H18O
- Average molar mass
- 178.27 g/mol
- Monoisotopic mass
- 178.13576519
Names & identifiers
- Preferred name
- 2-tert-Butyl-4-ethylphenol
- IUPAC
- 2-tert-butyl-4-ethylphenol
- English name
- 2-tert-Butyl-4-ethylphenol
- Molecular formula
- C12H18O
- Molecular weight
- 178.27
Names & synonyms
2-tert-Butyl-4-ethylphenol96-70-8Phenol, 2-(1,1-dimethylethyl)-4-ethyl-2-T-BUTYL-4-ETHYLPHENOL4-Ethyl-2-tert-butylphenolDTXSID4044581Phenol, 2-tert-butyl-4-ethyl-DTXCID2024581Benzene, 2-tert-butyl-4-ethyl-1-hydroxy-P944B16873RefChem:89405202-526-8
Show more names
BEPD2-BUTYL-2-ETHYL-1,3-PROPANEDIOLAntioxidant T250tert-Butyl-4-ethylph6-di-t-butyl-4-ethylphenol2-tert-butyl-4-ethyl-pheno6-tert-Butyl-p-ethylphenol
2-(tert-Butyl)-4-ethylphenol2-tert-butyl-4-ethyl-phenolHSDB 5305MFCD00069413UNII-P944B16873CS-W017309EN300-20846Q26840733
Database identifiers
- CAS
96-70-8- PubChem CID
- 7309
- DTXSID
DTXSID4044581- ChEMBL
CHEMBL224237- UNII
- P944B16873
- EC Number
- 202-526-8
- Nikkaji
- J182.117B
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
SolubilitySOL IN ALC; INSOL IN ALKALI
Boiling Point250 °C @ 760 MM HG
Melting Point23 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionWhite to pale brown solid; mp = 28-32 deg C; [MSDSonline]
Collision Cross Section144.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4044581]
Physicochemical properties
- Melting point
- 28 · 28-32 °C (lit.)
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
Danger
H314 (97.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Phenol, 2-(1,1-dimethylethyl)-4-ethyl-
Hazards SummaryEmergency treatment: irritants; [HSDB] An irritant; [MSDSonline] See 2-t-Butyl-4-methylphenol.
Hazard Classes and CategoriesSkin Corr. 1B (97.5%)
Toxicology
Non-Human Toxicity ExcerptsINDUCTION OF LIVER MICROSOMAL PROCESSING ENZYMES BY SUBSTITUTED PHENOLS IN RAT LIVERS. AT 1.5 MMOLES/KG/DAY GIVEN ORALLY TO RATS INDUCED HEXOBARBITONE OXIDASE & AMINOPYRINE DEMETHYLASE.
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- TY3605000
- ridadr
- UN 2430
- hs_code
- 29071990
Chemistry & industry
Uses & manufacturing
Uses
Used as a chemical intermediate for 2,2'-Methylenebis(6-t-butyl-4-ethylphenol); [HSDB]
CHEM INT FOR 2,2'-METHYLENEBIS(6-T-BUTYL-4-ETHYLPHENOL)
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Methods of ManufacturingPROBABLY BY REACTION OF 4-ETHYLPHENOL WITH ISOBUTYLENE IN THE PRESENCE OF A CATALYST
General Manufacturing InformationPhenol, 2-(1,1-dimethylethyl)-4-ethyl-: ACTIVE
Applications
Uses2-Butyl-2-ethyl-1,3-propanediol is a compound used as a biocidal substance for prevention of bacterial or fungal growth in medical, cosmetic, cleaning, and food products.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
4 records
Compound notes
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