1,1,3,3-テトラブチル尿素

Tetrabutylurea

HCID 20691CAS 4559-86-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCN(CCCC)C(=O)N(CCCC)CCCC
InChIKey: SNDGLCYYBKJSOT-UHFFFAOYSA-N
分子式: C17H36N2O
平均分子量: 284.5 g/mol
単同位体質量: 284.28276377

名称と識別子

優先名称: Tetrabutylurea
IUPAC: 1,1,3,3-tetrabutylurea
現地名: 1,1,3,3-テトラブチル尿素
英語名: Tetrabutylurea
分子式: C17H36N2O
分子量: 284.48

名称と別名

Tetrabutylurea1,1,3,3-Tetrabutylurea4559-86-8UREA, TETRABUTYL-Urea, 1,1,3,3-tetrabutyl-DTXSID7043902Urea, N,N,N',N'-tetrabutyl-NSC-3892736CY99V47DTXCID5023902RefChem:409619224-929-8

名称をさらに表示

1,1,3,3-テトラブチル尿素テトラブチル尿素N,N,N',N'-テトラブチル尿素N,N,N',N'-テトラ-N-ブチル尿素N,N,N′,N′-テトラブチル尿素tetrabutyl-ureTertabutylureaTETRA-N-BUTYLUREATetrabutylharnstoff1,1,3,3-tetrabutyl-ureTetra Butyl Ureas ( TBU )

N,N,N',N'-TetrabutylureaTetrabutyl-ureaMFCD000429011,1,3,3-Tetrabutylurea; NSC 3892N,N,N',N'-Tetra-n-butylureaNSC 3892EINECS 224-929-8tetrabutyl urea

データベース識別子

CAS: 4559-86-8
PubChem CID: 20691
DTXSID: DTXSID7043902
ChEMBL: CHEMBL3184697
UNII: 736CY99V47
EC Number: 224-929-8
Nikkaji: J143.384I

物性

構造計算による物性

XLogP: 4.7
極性表面積: 23.6 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 12
重原子数: 20
形式電荷: 0
複雑度: 193

実験および物理化学的性質

SpringerMaterials PropertiesDielectric constant

Physical DescriptionLiquid; CBI

Collision Cross Section194.0 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7043902]

物理化学的性質

融点: -60 °C · -60 °C
沸点: 163 °C · 163 °C / 12mmHg
比重(密度): 0.88 · 0.88
蒸気圧: 0.019 Pa · 0.019Pa at 20℃
屈折率: 1.452 · 1.4520-1.4560
闪点: 93 °C · 93 °C
貯蔵温度: Store at room temperature
外見: clear liquid
酸解離定数(Pka): -0.61 · -0.61±0.70(Predicted)
色: Colorless to Light yellow to Light orange
水溶解度: 4.3 mg/L · 4.3mg/L at 20℃
InChI: InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
InChIKey: SNDGLCYYBKJSOT-UHFFFAOYSA-N
SMILES: N(CCCC)(CCCC)C(N(CCCC)CCCC)=O
LogP: 6.2 at · 6.2 at 25℃
CAS データベース: 4559 · 4559-86-8(CAS DataBase Reference)
NISTの化学物質情報: Urea, tetrabutyl-(4559-86-8)
EPAの化学物質情報: Urea, tetrabutyl- (4559-86-8)

化学的性質

化学的特性Liquid. Insoluble in water. Combustible.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H400 (94.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 123 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Urea, N,N,N',N'-tetrabutyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Urea, N,N,N',N'-tetrabutyl- 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: 20-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/12233

Urea, tetrabutyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAquatic Acute 1 (94.3%)

安全データ

tsca: TSCA listed
rtecs: YU2080000
毒性: rat,LCLo,inhalation,700mg/m3/4H (700mg/m3),Food and Chemical Toxicology. Vol. 25, Pg. 173, 1987.
hs_code: 2924.19.8000
消防法: 危-4-3-III
safety_code: 22-24/25