Basic information
- Standard SMILES
CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O- InChIKey
YEXOWHQZWLCHHD-UHFFFAOYSA-N- Molecular formula
- C15H22O3
- Average molar mass
- 250.33 g/mol
- Monoisotopic mass
- 250.15689456
Names & identifiers
- Preferred name
- 3,5-Di-tert-butyl-4-hydroxybenzoic acid
- IUPAC
- 3,5-ditert-butyl-4-hydroxybenzoic acid
- English name
- 3,5-Di-tert-butyl-4-hydroxybenzoic acid
- Molecular formula
- C15H22O3
- Molecular weight
- 250.33
Names & synonyms
3,5-Di-tert-butyl-4-hydroxybenzoic acid1421-49-4Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-BHT-COOH9F0I7YAG34DTXSID3061683F 2 (ANTIOXIDANT)RefChem:486583DTXCID2034623215-823-23,5-ditert-butyl-4-hydroxybenzoic acid
Show more names
3,5-bis(1,1-dimethylethyl)-4-hydroxy-BenzoicacidThymol Impurity28RARECHEM AL BO 0767Dibutylhydroxybenzoicacid-Carboxy-2,6-di-tert-butylphenol2,6-Di-tert-butyl-4-carboxyphenol4-Carboxy-2,6-di-tert-butylphenol3,5-di-butyl-4-hydroxybenzoicacid
MFCD000088273,5-Bis-tert-butyl-4-hydroxybenzoic acidOprea1_0447173,5-DI-T-BUTYL-4-HYDROXYBENZOIC ACIDBRN 2216948SCHEMBL2272023,5-di-tert-butyl-4-hydroxy benzoic acidHMS1648L07
Database identifiers
- CAS
1421-49-4- PubChem CID
- 15007
- DTXSID
DTXSID3061683- ChEMBL
CHEMBL119696- UNII
- 9F0I7YAG34
- EC Number
- 215-823-2
- Nikkaji
- J4.445H
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 285
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 206 · 206-209 °C (lit.)
- Boiling point
- 353.47 °C · 353.47°C (rough estimate)
- Density
- 1.0589 · 1.0589 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.77 · 4.77±0.10(Predicted)
- color
- White to Pale Yellow
- Water Solubility
- Insoluble in water.
- BRN
- 2216948 · 2216948
- Stability
- Hygroscopic
- InChI
- 1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
- InChIKey
- YEXOWHQZWLCHHD-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(O)=O
- CAS DataBase Reference
- 1421 · 1421-49-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 F0I7YAG34 · 9F0I7YAG34
- NIST Chemistry Reference
- 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-(1421-49-4)
- EPA Substance Registry System
- 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy- (1421-49-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 6320000 · DG6320000
- TSCA
- TSCA listed
- HS Code
- 29181990 · 29181990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG6320000
- hs_code
- 29181990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-: ACTIVE
Applications
Uses3,5-Di-tert-butyl-4-hydroxybenzoic acid was used in the synthesis of antistress agents. It is used as pharmaceutical intermediates.
General Description3,5-Di-tert-butyl-4-hydroxybenzoic acid is a metabolite of butylated hydroxytoluene.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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