tert-Butylcatechol
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Basic information
- CAS
27213-78-1- Standard SMILES
CC(C)(C)c1cccc(O)c1O- InChIKey
JIGUICYYOYEXFS-UHFFFAOYSA-N- Molecular formula
- C10H14O2
- Average molar mass
- 166.22 g/mol
- Monoisotopic mass
- 166.09937969
Names & identifiers
- Preferred name
- tert-Butylcatechol
- IUPAC
- 3-tert-butylbenzene-1,2-diol
- English name
- tert-Butylcatechol
- Molecular formula
- C10H14O2
- Molecular weight
- 166.22
Names & synonyms
tert-Butylcatechol27213-78-11,2-Benzenediol, (1,1-dimethylethyl)-06J124VX0ORefChem:8965473-(tert-Butyl)benzene-1,2-diol4026-05-53-tert-butylbenzene-1,2-diol3-tert-Butylpyrocatechol3-tert-butylcatecholtert-Butylpyrocatecholt-butylcatechol
Show more names
(1,1-dimethylethyl)-2-benzenediol2-Benzenediol,(1,1-dimethylethyl)-1
3-(tert-Butyl)-1,2-benzenediolMFCD00515124t-butylpyrocatecholtert-butyl catecholtert.-butylcatechol29863-27-2SCHEMBL36109UNII-06J124VX0O
Database identifiers
- CAS
27213-78-1、4026-05-5- PubChem CID
- 77643
- DTXSID
DTXSID201367483- UNII
- 47F26P1WUE
- EC Number
- 223-695-4、248-325-9
- Nikkaji
- J141.449F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physicochemical properties
- Melting point
- 55 °C · 55 °C
- Boiling point
- 160 · 160-170 °C(Press: 4-5 Torr)
- Indirect Additives used in Food Contact Substances
- TERT-BUTYLCATECHOL
- FDA 21 CFR
- 177.242 · 177.2420
- FDA UNII
- 6 J124VX0O · 06J124VX0O
- EPA Substance Registry System
- 1 · 1,2-Benzenediol, (1,1-dimethylethyl)- (27213-78-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- RIDADR
- 2811 · 2811
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
H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: 1,2-Benzenediol, (1,1-dimethylethyl)-
1,2-Benzenediol, (1,1-dimethylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - tert-butyl catechol: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (28.6%)
Acute toxicity (ingestion) - category 4
Safety data
- tsca
- TSCA listed
- ridadr
- 2811
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Benzenediol, (1,1-dimethylethyl)-: ACTIVE
Related reactions
25 records
Compound notes
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