4-tert-Butylbenzyl alcohol

HCID 13416CAS 877-65-6

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Basic information

Standard SMILES: CC(C)(C)c1ccc(CO)cc1
InChIKey: FVEINXLJOJPHLH-UHFFFAOYSA-N
Molecular formula: C11H16O
Average molar mass: 164.248 g/mol
Monoisotopic mass: 164.12011513

Names & identifiers

Preferred name: 4-tert-Butylbenzyl alcohol
IUPAC: (4-tert-Butylphenyl)methanol
English name: 4-TERT-BUTYLBENZYL ALCOHOL
Molecular formula: C11H16O
Molecular weight: 164.24

Names & synonyms

ButylbenzylalcoholRARECHEM AL BD 02694-teryt-Butylalcohol4(t-Butyl)benzylalcoholP-T-BUTYLBENZYL ALCOHOL4-t-butoxybenzyl alcohol4-Tert-butylbenzylalkohol4-TERT-BUTYLBENZYL ALCOHOLp-tert-Butylbenzyl alcoholm-tert-Butylbenzyl alcohol

Database identifiers

CAS: 877-65-6
PubChem CID: 13416
DTXSID: DTXSID5061249
ChEBI: CHEBI:167335
UNII: T4Q3YX9P4N
EC Number: 212-894-1
Nikkaji: J149.821E

Properties

Physicochemical properties

Boiling point: 140 °C20 · 140 °C20 mm Hg(lit.)
Density: 0.928 g/mL · 0.928 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.517(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 14.51 · 14.51±0.10(Predicted)
form: clear liquid
color: Colorless to Light yellow
PH: 7 · 7 (H2O)
explosive limit: 1.1 · 1.1-9.5%(V)
Water Solubility: Soluble in alcohol and insoluble in water.
BRN: 1860665 · 1860665
InChI: 1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
InChIKey: FVEINXLJOJPHLH-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(CO)cc1
LogP: 2.761 · 2.761 (est)
CAS DataBase Reference: 877 · 877-65-6(CAS DataBase Reference)
FDA UNII: 4 Q3YX9P4N · T4Q3YX9P4N
NIST Chemistry Reference: 4 · Benzenemethanol, 4-(1,1-dimethylethyl)-(877-65-6)
EPA Substance Registry System: 4 · 4-(1,1-Dimethylethyl)benzenemethanol (877-65-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29062990 · 29062990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
hs_code: 29062990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications · 2 items

Uses4-tert-Butylbenzyl alcohol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

General Description4-tert-Butylbenzyl alcohol forms inclusion complex with β-cyclodextrin and crystal structure of complex has been studied. Selective oxidation of 4-tert-butylbenzyl alcohol by hypochlorite and phase transfer catalyst has been investigated in a membrane reactor.