CAS 65678-11-7 3-(tert-Butyl)-4-hydroxybenzaldehyde (HCID 3017618)

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Basic information

CAS: 65678-11-7
Standard SMILES: CC(C)(C)c1cc(C=O)ccc1O
InChIKey: IBZZAKITZYDOFP-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: 3-(tert-Butyl)-4-hydroxybenzaldehyde
IUPAC: 3-tert-butyl-4-hydroxybenzaldehyde
English name: 3-(tert-butyl)-4-hydroxybenzaldehyde
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

3-(tert-Butyl)-4-hydroxybenzaldehyde65678-11-73-tert-butyl-4-hydroxybenzaldehydeMFCD11848619Benzaldehyde, 3-(1,1-dimethylethyl)-4-hydroxy-3-(1,1-dimethylethyl)-4-hydroxybenzaldehydeEINECS 265-871-3KER9ZA5AYKSCHEMBL26325113-t-butyl-4-hydroxybenzaldehydeSCHEMBL30500661DTXSID70984227

Show more names

3,5-t-butyl-4-hydroxybenzaldehydeQCA678113-tert-butyl-4-oxidanyl-benzaldehydeAKOS016000902MB10140BS-52060SY4736863-(1,1-dimethylethyl)-4hydroxybenzaldehyde

Database identifiers

CAS: 65678-11-7
PubChem CID: 3017618
DTXSID: DTXSID70984227
UNII: KER9ZA5AYK
EC Number: 265-871-3
Nikkaji: J307.454D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 181

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 125 °C · 125 °C
Boiling point: 267.9 · 267.9±20.0 °C(Predicted)
Density: 1.072 · 1.072±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 9.15 · 9.15±0.18(Predicted)
Appearance: Light yellow to yellow Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.