Basic information
- CAS
80387-97-9- Standard SMILES
CCCCC(CC)COC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
SPDKDTGZSHRXIT-UHFFFAOYSA-N- Molecular formula
- C25H42O3S
- Average molar mass
- 422.7 g/mol
- Monoisotopic mass
- 422.2854662
Names & identifiers
- Preferred name
- Acetic acid, 2-[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]-, 2-ethylhexyl ester
- IUPAC
- 2-ethylhexyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
- English name
- 2-ethylhexyl [[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]acetate
- Molecular formula
- C25H42O3S
- Molecular weight
- 422.66
Names & synonyms
DTXSID90868570Acetic acid, (((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)thio)-, 2-ethylhexyl esterAcetic acid, [[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]-, 2-ethylhexyl esterAcetic acid, 2-[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]-, 2-ethylhexyl ester2-ethylhexyl[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]acetateAcetic acid, 2-(((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)thio)-, 2-ethylhexyl ester2-ethylhexyl(((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)thio)acetateRefChem:552124DTXCID6081666480387-97-9(((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)thio)acetic acid 2-ethylhexyl esterIrganox 1192
Show more names
2-ETHYLHEXYL ((3,5-DI-TERT-BUTYL-4-HYDROXYBENYL)THIO)ACETATE(3,5-Di-tert-butyl-4-hydroxybenzylthio)acetic acid 2-ethylhexyl ester2-(3,5-Di-tert-butyl-4-hydroxybenzylthio)acetic acid 2-ethylhexyl ester2-ethylhexyl [[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]acetate
Properties
Computed structural properties
- XLogP
- 8.4
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 13
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Boiling point
- 509.22 °C · 509.22°C (rough estimate)
- Density
- 1.0147 · 1.0147 (rough estimate)
- refractive index
- 1.546 · 1.5460 (estimate)
- pka
- 11.92 · 11.92±0.40(Predicted)
- EPA Substance Registry System
- 3 · Acetic acid, [[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]-, 2-ethylhexyl ester (80387-97-9)
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 317 · H317-H360D-H412
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
- Hazard Codes
- T
- Risk Statements
- 61 · 61-43-52/53
- Safety Statements
- 53 · 53-45-61
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
Danger
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Danger
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: Acetic acid, [[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]-, 2-ethylhexyl ester
Hazard Traits - Reproductive Toxicity
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Other Safety InformationIMAP assessments - CMR chemicals not registered under REACH: Human health tier II assessment
Hazard Classes and Categories
Reproductive toxicity - category 1B
Repr. 1B
Safety data
- tsca
- TSCA listed
- risk_code
- 61-43-52/53
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- hazard_code
- T
- safety_code
- 53-45-61
- Hazard statements
- H317-H360D-H412
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]-, 2-ethylhexyl ester: INACTIVE
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
1 records
Compound notes
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