3,5-Di-tert-butyl-4-hydroxycinnamic acid, (E)-
Basic information
- CAS
22014-01-3- Standard SMILES
CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1O- InChIKey
CTYWXRDQWMRIIM-BQYQJAHWSA-N- Molecular formula
- C17H24O3
- Average molar mass
- 276.4 g/mol
- Monoisotopic mass
- 276.17254462
Names & identifiers
- Preferred name
- 3,5-Di-tert-butyl-4-hydroxycinnamic acid, (E)-
- IUPAC
- (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
- English name
- 3,5-Di-tert-butyl-4-hydroxycinnamic acid
- Molecular formula
- C17H24O3
- Molecular weight
- 276.37
Names & synonyms
3,5-DI-TERT-BUTYL-4-HYDROXYCINNAMIC ACID95602-92-9K7ZJ1M9J5TDTXSID202418973,5-Di-tert-butyl-4-hydroxycinnamic acid, (E)-2-Propenoic acid, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-, (2E)-2-Propenoic acid, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-, (E)-2-Propenoic acid, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-, (E)-RefChem:1065878DTXCID5016438822014-01-33-(3,5-Di-tert-butyl-4-hydroxyphenyl)acrylic acid
Show more names
Nsc 226266AKOS B004234TIMTEC-BB SBB001103RARECHEM AL BK 01983,5-Di-tert-butyl-4-hydroxycinnamic acid-98%3,5-DI-TERT-BUTYL-4-HYDROXYCINNAMIC ACID USP/EP/BP3-[3,5-Bis(tert-butyl)-4-hydroxyphenyl]acrylic acid
MFCD00017291(2E)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enoic acid3,5-di-t-butyl-4-hydroxycinnamic acid(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid(E)-3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)ACRYLIC ACID(2E)-3-[3,5-bis(tert-butyl)-4-hydroxyphenyl]prop-2-enoic acid3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-propenoic Acid;3-(3,5-Di-tert-butyl-4-hydroxyphenyl)acrylic Acid;3-[3,5-Bis(tert-butyl)-4-hydroxyphenyl]acrylic Acid; 3-[4-Hydroxy-3,5-di(tert-butyl)phenyl]-2-propenoic acid; ATACL; NSC 226266NSC226266
Database identifiers
- CAS
22014-01-3、95602-92-9- PubChem CID
- 689095
- DTXSID
DTXSID20241897- ChEMBL
CHEMBL1651776- UNII
- K7ZJ1M9J5T
- EC Number
- 681-897-1
- Nikkaji
- J519.995F
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- Melting point
- 193 · 193-196°C
- Boiling point
- 375 ℃ · 375℃
- Density
- 1.076 · 1.076
- Flash point
- 195 ℃ · 195℃
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.71 · 4.71±0.10(Predicted)
- color
- Light Yellow
- Water Solubility
- Soluble in water.
- BRN
- 3144594 · 3144594
- CAS DataBase Reference
- 22014 · 22014-01-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3,5-Di-tert-butyl-4-hydroxycinnamic acid, predominantly trans,
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…