4-Tert-octylcatechol

HCID 70828

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Basic information

CAS: 1139-46-4
Standard SMILES: CC(C)(C)CC(C)(C)c1ccc(O)c(O)c1
InChIKey: BOTKTAZUSYVSFF-UHFFFAOYSA-N
Molecular formula: C14H22O2
Average molar mass: 222.32 g/mol
Monoisotopic mass: 222.16197994

Overview

structure in first source

Names & identifiers

Preferred name: 4-Tert-octylcatechol
IUPAC: 4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
English name: 4-(1,1,3,3-tetramethylbutyl)pyrocatechol
Molecular formula: C14H22O2
Molecular weight: 222.32

Names & synonyms

4-tert-OCTYLCATECHOLRefChem:5100371139-46-44-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol4-(1,1,3,3-Tetramethylbutyl)pyrocatechol4-t-octylcatecholK4WKG57BQX1,2-Benzenediol, 4-(1,1,3,3-tetramethylbutyl)-4-(1,1,3,3-tetramethylbutyl)-1,2-benzenediolNSC-163999EINECS 214-520-2NSC163999

Show more names

4-(2-Methylheptan-2-yl)benzene-1,2-diol

UNII-K4WKG57BQX4-tert.-octyl pyrocatechol4-(1,1,3,3-tetramethylbutyl)benzene-1,2-diolSCHEMBL68434SCHEMBL29457570DTXSID10150606AKOS024332475NSC 163999

Database identifiers

CAS: 1139-46-4
PubChem CID: 70828
DTXSID: DTXSID10150606
UNII: K4WKG57BQX
EC Number: 214-520-2
Nikkaji: J203.392E

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 108 · 108-109°C
Boiling point: 170 · 170-195 °C(Press: 10 Torr)
Density: 1.014 · 1.014±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly), Met
form: Solid
pka: 9.91 · 9.91±0.10(Predicted)
color: Off-White
FDA UNII: 4 WKG57BQX · K4WKG57BQX
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318-H413
Precautionary statements: 273 · P273-P280-P305+P351+P338-P310-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.