tert-Butylcatechol

HCID 77643CAS 27213-78-1

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Basic information

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 properties

XLogP: 2.9
Topological polar surface area: 40.5 Å²
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
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 6 items

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 · 2 items

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 · 2 items

Acute Tox. 4 (28.6%)

Acute toxicity (ingestion) - category 4