2,4-Di-tert-pentylphenol (HCID 8455)

Names & identifiers

Preferred name: 2,4-Di-tert-pentylphenol
IUPAC: 2,4-bis(2-methylbutan-2-yl)phenol
English name: 2,4-Di-tert-amylphenol
Molecular formula: C16H26O
Molecular weight: 234.38

Names & synonyms

2,4-Di-tert-pentylphenol2,4-Di-tert-amylphenolPhenol, 2,4-bis(1,1-dimethylpropyl)-2,4-Bis(1,1-dimethylpropyl)phenol2,4-DI-T-PENTYLPHENOL2,4-bis(2-methylbutan-2-yl)phenolHSDB 5588UNII-852F1HP88HNSC 158351DTXSID9026974EINECS 204-439-0BRN 2370274

Show more names

DTAPDi-tert-amylphenol2,4-Di-t-pentyphenolprodox156Prodox 1562，4-di-t-amylphenol

DTXCID1069742,4-di(1,1-dimethylpropyl)phenol2,4-di-tert-amyl phenol2,4-di-tert-PentylphenylNSC-158351WMVJWKURWRGJCI-UHFFFAOYSA-3-06-00-02085 (Beilstein Handbook Reference)2,4-BIS(TERT-PENTYL)PHENOL

Database identifiers

CAS: 120-95-6
PubChem CID: 8455
DTXSID: DTXSID9026974
ChEMBL: CHEMBL1890694
UNII: 852F1HP88H
EC Number: 204-439-0
Nikkaji: J297.768K

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 242

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Phenols

Vapor Pressure0.0000841 [mmHg]

Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)

Physical Description · 2 items

Liquid; Liquid; Other Solid

Semi-solid that melts to colorless liquid; mp = 25 deg C; [MSDSonline]

Physicochemical properties

Melting point: 25 °C · 25 °C (lit.)
Boiling point: 169 · 169-170 °C/22 mmHg (lit.)
Density: 0.93 g/mL · 0.930 g/mL at 25 °C (lit.)
refractive index: 1.506 · 1.506-1.508
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: powder to lump to clear liquid
pka: 11 · 11.00±0.31(Predicted)
color: White or Colorless to Almost white or Almost colorless
Viscosity: 208 mm2/s · 208mm2/s
Water Solubility: 3 mg/L · 3mg/L at 21℃
InChI: InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3
InChIKey: WMVJWKURWRGJCI-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C)(C)CC)C=C1C(C)(C)CC
LogP: 6.3 at · 6.3 at 22℃
CAS DataBase Reference: 120 · 120-95-6(CAS DataBase Reference)
EWG's Food Scores: 2 · 2
FDA UNII: 852 F1HP88H · 852F1HP88H
NIST Chemistry Reference: 2 · 2,4-Di-tert-amyl phenol(120-95-6)
EPA Substance Registry System: 2 · 2,4-Di-tert-amylphenol (120-95-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Warning
Hazard statements: 371 · H371-H410-H302-H319
Precautionary statements: 260 · P260-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P337+P313-P308+P311-P391-P405-P501-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22-36-36/38
Safety Statements: 26 · 26-37/39
RIDADR: 3077 · 3077
WGK Germany: 2 · 2
RTECS: 3500000 · SL3500000
TSCA: TSCA listed
HazardClass: 9 · 9
PackingGroup: III
HS Code: 29071990 · 29071990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
Hazardous Substances Data: 120 · 120-95-6(Hazardous Substances Data)
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

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

P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 91 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Regulatory Information · 5 items

Chemical: Phenol, 2,4-bis(1,1-dimethylpropyl)-

Regulation (EC) No 1935/2004 (amended)

Phenol, 2,4-bis(1,1-dimethylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1,1-dimethylpropyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 22-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17246

Phenol, 2,4-bis(1,1-dimethylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA moderate eye irritant when tested in rabbits; [RTECS] An eye irritant; [MSDSonline]

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Acute toxicity (Oral) - Category 4

Toxicology

Effluent ConcentrationsPOTENTIALLY TOXIC ORGANIC COMPOUNDS IN INDUSTRIAL WASTE WATERS & RIVER SYSTEMS, INCLUDING 2,4-DI-T-PENTYLPHENOL.

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
rtecs: SL3500000
ridadr: 3077
hs_code: 29071990
risk_code: 22-36-36/38
Signal word: Warning
Symbol(GHS): GHS07,GHS08,GHS09
hazard_code: Xn
safety_code: 26-37/39
hazard_class: 9
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H371-H410-H302-H319
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P260-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P337+P313-P308+P311-P391-P405-P501-P305+P351+P338
Hazardous Substances Data: 120-95-6(Hazardous Substances Data)

Chemistry & industry

Uses & manufacturing

Uses · 6 items

Used as a chemical intermediate; [HSDB]

CHEM INT FOR CONDENSATE WITH DIAZOTIZED O-NITROANILINE

CHEM INT FOR DIPENTYLPHENOXYALKYL ACIDS

CHEM INT FOR DIPENTYLPHENOXYALKYL & ARYL ACID CHLORIDES

CHEM INT FOR DIPENTYLPHENOXYALKYL & ARYL AMIDES

CHEM INT FOR DIPENTYLPHENOXYALKYL NITRILES

U.S. Exports · 2 items

(1979) No Data

(1981) No Data

U.S. Imports · 2 items

(1979) No Data

(1982) 4.22X10+7 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 3 items

2023: 1,000,000 - <8,500,000 lb

(1979) PROBABLY GREATER THAN 4.54X10+6 GRAMS

(1981) PROBABLY GREATER THAN 4.54X10+6 GRAMS

Industry UsesMonomers

Methods of ManufacturingPROBABLY PRODUCED AS A COPRODUCT IN THE PRODUCTION OF 4-TERT-PENTYLPHENOL BY THE REACTION OF PHENOL WITH MIXED AMYLENES

Applications · 3 items

UsesUV Stabilizer Intermediate, Photographic Developers, Specialty Surfactants, Fuel Additive Intermediate

Uses2,4-Di-tert-amylphenol is a phenolic compound, used for the laccase induced coupling reactions. It may be used in the synthesis of Cu-phthalocyanine-C60.

General DescriptionThe standard molar enthalpies of sublimation (or vaporization) of 2,4-di-tert-amylphenol have been evaluated. Preparation of 2,4-di-tert-amylphenol, via catalytic alkylation of phenol with trimethylethylene, is reported.