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

이름 및 식별자

우선 이름: 2,4-Di-tert-pentylphenol
IUPAC: 2,4-bis(2-methylbutan-2-yl)phenol
영어명: 2,4-Di-tert-amylphenol
분자식: C16H26O
분자량: 234.38

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 6
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 242

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Phenols

Vapor Pressure0.0000841 [mmHg]

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

Physical Description · 2건

Liquid; Liquid; Other Solid

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

물리화학적 성질

녹는점: 25 °C · 25 °C (lit.)
끓는 점: 169 · 169-170 °C/22 mmHg (lit.)
밀도: 0.93 g/mL · 0.930 g/mL at 25 °C (lit.)
굴절률: 1.506 · 1.506-1.508
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): 11 · 11.00±0.31(Predicted)
색상: White or Colorless to Almost white or Almost colorless
수용성: 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℃
NIST: 2 · 2,4-Di-tert-amyl phenol(120-95-6)
EPA: 2 · 2,4-Di-tert-amylphenol (120-95-6)

화학적 성질

clear yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 5건

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 · 2건

Acute Tox. 4 (100%)

Acute toxicity (Oral) - Category 4

독성 정보

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

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: SL3500000
ridadr: 3077
HS 번호: 29071990
risk_code: 22-36-36/38
hazard_code: Xn
safety_code: 26-37/39
포장분류: III
위험 등급: 9
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 10 - Combustible liquids
유해 물질 데이터: 120-95-6(Hazardous Substances Data)

화학 및 산업

용도 및 제조

Uses · 6건

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 · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

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

U.S. Production · 3건

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

응용 분야

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

일반 설명The 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.