2-tert-Amylphenol

HCID 76769

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Basic information

CAS: 3279-27-4
Standard SMILES: CCC(C)(C)c1ccccc1O
InChIKey: BGRKGHSKCFAPCL-UHFFFAOYSA-N
Molecular formula: C11H16O
Average molar mass: 164.24 g/mol
Monoisotopic mass: 164.12011513

Names & identifiers

Preferred name: 2-tert-Amylphenol
IUPAC: 2-(2-methylbutan-2-yl)phenol
English name: 2-(1,1-Dimethylpropyl)phenol
Molecular formula: C11H16O
Molecular weight: 164.24

Names & synonyms

2-tert-Amylphenol2-(1,1-Dimethylpropyl)phenolo-tert-AmylphenolPhenol, 2-(1,1-dimethylpropyl)-UNII-7UC9VC5QI6EINECS 221-916-97UC9VC5QI6O-TERT-PENTYLPHENOLPHENOL, O-TERT-PENTYL-DTXSID8062949PHENOL, O-(1,1-DIMETHYLPROPYL)-RefChem:89400

Show more names

ORTHO-TERT-AMYLPHENOLOTAP2-t-Amylphenol2-tert-Amylphenol >2-tert-Amylphenol2-(1,1-dimethylpropyl)-pheno

DTXCID70385753279-27-42-(2-methylbutan-2-yl)phenolMFCD001912392-(Tert-pentyl)phenol2-tert-PentylphenolSCHEMBL77491SCHEMBL1535124

Database identifiers

CAS: 3279-27-4
PubChem CID: 76769
DTXSID: DTXSID8062949
UNII: 7UC9VC5QI6
EC Number: 221-916-9
Nikkaji: J262.380C

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 280 °C · 280 °C
Boiling point: 92 °C · 92 °C / 4mmHg
Density: 0.98 · 0.98
vapor pressure: 4.08 Pa · 4.08Pa at 25℃
refractive index: 1.521 · 1.5210-1.5250
pka: 10.68 · 10.68±0.10(Predicted)
form: clear liquid
color: Colorless to Light yellow
Viscosity: 18.8 mm2/s · 18.8mm2/s
Water Solubility: 530 mg/L · 530mg/L at 21℃
LogP: 4 at · 4 at 22℃
FDA UNII: 7 UC9VC5QI6 · 7UC9VC5QI6
EPA Substance Registry System: 2 · Phenol, 2-(1,1-dimethylpropyl)- (3279-27-4)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
RIDADR: 3145 · 3145
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2907199090 · 2907199090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 25 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Phenol, 2-(1,1-dimethylpropyl)-

Status: Active Update: 13-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17108

Hazard Classes and CategoriesAcute Tox. 4 (96%)

Safety data

tsca: TSCA listed
ridadr: 3145
hs_code: 2907199090
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: 8
packing_group: III
Hazard statements: H314
REACH Registrations: Active
Precautionary statements: P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501