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

名称と識別子

優先名称: 2,4-Di-tert-pentylphenol
IUPAC: 2,4-bis(2-methylbutan-2-yl)phenol
現地名: 2,4-ジ-tert-アミルフェノール
英語名: 2,4-Di-tert-amylphenol
分子式: C16H26O
分子量: 234.38

名称と別名

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

名称をさらに表示

2,4-ジ-tert-アミルフェノール2,4-ジ-tert-ペンチルフェノール2,4-ビス(1,1-ジメチルプロピル)フェノール2,4-ジ-t-ペンチルフェノール2,4-ジ-t-アミルフェノール２，４ジｔｅｒｔペンチルフェノル2,4-ジ-TERT-ペンチルフェノ?ル2,4-ビス(2-メチルブタン-2-イル)フェノール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

データベース識別子

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

物性

構造計算による物性

XLogP: 6
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 242

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

Vapor Pressure0.0000841 [mmHg]

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

Physical Description · 2 件

Liquid; Liquid; Other Solid

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

物理化学的性質

融点: 25 °C · 25 °C (lit.)
沸点: 169 · 169-170 °C/22 mmHg (lit.)
比重(密度): 0.93 g/mL · 0.930 g/mL at 25 °C (lit.)
屈折率: 1.506 · 1.506-1.508
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
外見: powder to lump to clear liquid
酸解離定数(Pka): 11 · 11.00±0.31(Predicted)
色: White or Colorless to Almost white or Almost colorless
水溶解度: 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 データベース: 120 · 120-95-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4-Di-tert-amyl phenol(120-95-6)
EPAの化学物質情報: 2 · 2,4-Di-tert-amylphenol (120-95-6)

化学的性質

化学的特性clear yellow liquid after melting

安全と法規制

GHS分類

GHS Classification · 6 件

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]

危険有害性情報

Regulatory Information · 5 件

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 件

Acute Tox. 4 (100%)

Acute toxicity (Oral) - Category 4

毒性情報

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

安全データ

wgk: 2
tsca: TSCA listed
rtecs: SL3500000
ridadr: 3077
hs_code: 29071990
risk_code: 22-36-36/38
化審法: (3)-521, (3)-526
hazard_code: Xn
safety_code: 26-37/39
hazard_class: 9
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 10 - Combustible liquids
有毒物質データの: 120-95-6(Hazardous Substances Data)

化学と産業

用途と製造

Uses · 6 件

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 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

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

U.S. Production · 3 件

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

応用分野 · 3 件

用途写真薬?紫外線吸収剤原料

使用UV Stabilizer Intermediate, Photographic Developers, Specialty Surfactants, Fuel Additive Intermediate

一般的な説明The 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.