Basic information
- Standard SMILES
CC(C)(C)c1cccc(O)c1- InChIKey
CYEKUDPFXBLGHH-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Overview
3-tert-Butylphenol is an alkylbenzene.
Names & identifiers
- Preferred name
- Phenol, 3-(1,1-dimethylethyl)-
- IUPAC
- 3-tert-butylphenol
- English name
- 3-tert-Butylphenol
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
3-tert-Butylphenol585-34-2m-tert-ButylphenolPhenol, 3-(1,1-dimethylethyl)-3-t-ButylphenolDTXSID9044825EINECS 209-553-43-(1,1-DIMETHYLETHYL)PHENOL2382U55WN2DTXCID70248255-TERT-BUTYL-1-HYDROXYBENZENEmtertButylphenol
Show more names
3-tert.-ButylpM-T-BUTYLPHENOL3-(1, 98.0%(GC)3-TENT-BUTYLPHEHOL3-tert-Butylphenol,99%
RefChem:860884Phenol, 3(1,1dimethylethyl)209-553-43-(tert-butyl)phenol3-tert-butyl-phenolPhenol, m-tert-butyl-MFCD00002300Phenol, 3-tert-butyl-
Database identifiers
- CAS
585-34-2- PubChem CID
- 11450
- DTXSID
DTXSID9044825- ChEMBL
CHEMBL224899- ChEBI
CHEBI:34348- UNII
- 2382U55WN2
- EC Number
- 209-553-4
- Nikkaji
- J47.447I
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Fragrances
Fragrance Ingredient (3-tert-Butylphenol) -> IFRA transparency List
Fragrance
LogP3.05
Vapor Pressure0.02 [mmHg]
Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]
Collision Cross Section136.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9044825]
Physicochemical properties
- Melting point
- 44 · 44-46 °C (lit.)
- Boiling point
- 125 · 125-130 °C/20 mmHg (lit.)
- Density
- 0.9688 · 0.9688 (estimate)
- refractive index
- 1.5108 · 1.5108 (estimate)
- Flash point
- 228 °F · 228 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Water Solubility
- Practically insoluble in water
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 10.12 · 10.12(at 25℃)
- color
- White to almost white
- Henry's Law Constant
- 5.1 · 5.1×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- 1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
- InChIKey
- CYEKUDPFXBLGHH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cccc(O)c1
- LogP
- 3.3 · 3.300
- CAS DataBase Reference
- 585 · 585-34-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2382 U55WN2 · 2382U55WN2
- NIST Chemistry Reference
- Phenol, m-tert-butyl-(585-34-2)
- EPA Substance Registry System
- m-tert-Butylphenol (585-34-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-20/21/22
- Safety Statements
- 26 · 26-27-28-36/37/39-45
- RIDADR
- 2430 · UN 2430 8/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29071990 · 29071990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): 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 177 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phenol, 3-(1,1-dimethylethyl)-
Phenol, 3-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Propyl and butyl phenols
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2430 8/PG 3
- hs_code
- 29071990
- risk_code
- 34-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationPhenol, 3-(1,1-dimethylethyl)-: ACTIVE
Applications
Uses3-tert-Butylphenol has been used to study the effect of alkyl group on the phenol ring on the estrogenic potency of alkylphenolic compounds in the yeast screen.
General Description3-tert-Butylphenol undergoes stereoselective hydrogenation over charcoal-supported rhodium catalyst in supercritical carbon dioxide solvent.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-tert-Butylphenol is an alkylbenzene.
Related reactions
62 records
Linked notes
Loading…