2,6-ビス(sec-ブチル)フェノール

2,6-Di-sec-butylphenol

HCID 21685CAS 31291-60-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(C)c1cccc(C(C)CC)c1O
InChIKey: FHTGJZOULSYEOB-UHFFFAOYSA-N
分子式: C14H22O
平均分子量: 206.32 g/mol
単同位体質量: 206.16706532

概要

See also: Bis(1-methylpropyl)phenol (annotation moved to).

名称と識別子

優先名称: 2,6-Di-sec-butylphenol
IUPAC: 2,6-di(butan-2-yl)phenol
現地名: 2,6-ビス(sec-ブチル)フェノール
英語名: Di-sec-butylphenol
分子式: C14H22O
分子量: 206.32

名称と別名

2,6-Di-sec-butylphenol5510-99-62,6-di(butan-2-yl)phenolPhenol, 2,6-bis(1-methylpropyl)-PHENOL, 2,6-DI-sec-BUTYL-2,6-Di-sec-butylfenolDTXSID0044440BRN 22583052,6-Di-sec-butylfenol [Czech]EINECS 226-854-6UNII-862GFQ832E862GFQ832E

名称をさらに表示

2,6-ビス(1-メチルプロピル)フェノール2,6-ジ(sec-ブチル)フェノール2,6-ビス(sec-ブチル)フェノール2,6-ジ-sec-ブチルフェノール2,6-ジsec-ブチルフェノール２，６－ジ－ｓ－ブチルフェノール２，６ジｓブチルフェノル2,6‐ジ‐セカンダリ‐ブチルフェノール2,6-ビス(ブタン-2-イル)フェノールDSBPDI-S-BUTYLPHENOL2,6-DI-S-BUTYLPHENOL2,6-di-sec-butyl-pheno2,6-bis(1-methylpropyl)-pheno

DTXCID8024440EC 226-854-64-06-00-03490 (Beilstein Handbook Reference)RefChem:83099226-854-6FHTGJZOULSYEOB-UHFFFAOYSA-NDi-sec-butylphenol31291-60-8

データベース識別子

CAS: 31291-60-8、5510-99-6
PubChem CID: 21685
DTXSID: DTXSID0044440
ChEMBL: CHEMBL416393
UNII: 862GFQ832E
EC Number: 226-854-6、250-550-2
Nikkaji: J50.126C

物性

構造計算による物性

XLogP: 4.4
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: 15
形式電荷: 0
複雑度: 160

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

LogP4.38

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical DescriptionLiquid

Collision Cross Section151.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044440]

物理化学的性質

融点: 42 °C · −42 °C(lit.)
沸点: 255 · 255-260 °C(lit.)
比重(密度): 0.918 g/mL · 0.918 g/mL at 25 °C(lit.)
蒸気圧: 0.01 mm · <0.01 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.508(lit.)
闪点: 261 °F · 261 °F
酸解離定数(Pka): 10.57 · 10.57±0.50(Predicted)
CAS データベース: 5510 · 5510-99-6
NISTの化学物質情報: 2 · Phenol, 2,6-bis(1-methylpropyl)-(5510-99-6)
EPAの化学物質情報: 2 · Phenol, 2,6-bis(1-methylpropyl)- (5510-99-6)

化学的性質

化学的特性Clear yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 30.6% (63 of 206) of reports.

Danger

H302 (50.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 206 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 1.2% (1 of 85) of reports.

危険有害性情報

Regulatory Information · 5 件

Chemical: Phenol, bis(1-methylpropyl)-

Phenol, bis(1-methylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, bis(1-methylpropyl)- 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: 30-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/1152

Status: Active Update: 26-09-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11944

Phenol, bis(1-methylpropyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3 件

Acute Tox. 4 (50.5%)

Acute Tox. 4 (80%)

Hazardous to the aquatic environment (Acute) - Category 1

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SK8225000
ridadr: UN 3265 8/PG 2
hs_code: 29071990
risk_code: 34-36/37/38
hazard_code: C,Xi
safety_code: 26-27-28-36/37/39-45-24/25
hazard_class: 9
packing_group: III

化学と産業

用途と製造

U.S. Production2023: 1,000,000 - <5,000,000 lb

Industry UsesSurfactant (surface active agent)

General Manufacturing Information · 3 件

All Other Basic Organic Chemical Manufacturing

Phenol, 2,6-bis(1-methylpropyl)-: ACTIVE

Phenol, bis(1-methylpropyl)-: ACTIVE

応用分野

用途界面活性剤原料 (NITE総合検索 (ACCESS ON JAN. 2011))

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