CAS 112-91-4 (Z)-9-Octadecenenitrile (HCID 6420241)

基本情報

CAS: 112-91-4
標準SMILES: CCCCCCCC/C=C\CCCCCCCC#N
InChIKey: UIAMCVSNZQYIQS-KTKRTIGZSA-N
分子式: C18H33N
平均分子量: 263.5 g/mol
単同位体質量: 263.26130006

概要

Oleonitrile is a fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has a role as a plant metabolite. It is a fatty nitrile and an olefinic compound. It is functionally related to an oleic acid.

名称と識別子

優先名称: (Z)-9-Octadecenenitrile
IUPAC: (Z)-octadec-9-enenitrile
現地名: (Z)-9-オクタデセンニトリル
英語名: oleonitrile
分子式: C18H33N
分子量: 263.46

名称と別名

Oleonitrile(Z)-octadec-9-enenitrile112-91-4OleoylnitrileOleylonitrileOleic acid nitrileOleic nitrile9-Octadecenenitrile, (9Z)-Oleyl nitrile(Z)-9-OCTADECENENITRILE9-Octadecenenitrile, (Z)-Olsaeurenitril

名称をさらに表示

オレオイルニトリルオレイルニトリルオレイロニトリルオレオニトリル(Z)-9-オクタデセンニトリル（Ｚ）９オクタデセンニトリル(9Z)-オクタデカ-9-エンニトリル9-Octadecenenitrile (1 mg/mL in Acetonitrile)

(9Z)-octadec-9-enenitrileOlsaeurenitril [German]HSDB 5580EINECS 204-016-0BRN 11020819-Octadecenoic acid (cis), nitrile (cis)cis-9-octadecenenitrile59F4912BUE

データベース識別子

CAS: 112-91-4
PubChem CID: 6420241
DTXSID: DTXSID3026934
ChEBI: CHEBI:133637
UNII: 59F4912BUE
EC Number: 204-016-0

物性

構造計算による物性

XLogP: 7.1
極性表面積: 23.8 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: 14
重原子数: 19
形式電荷: 0
複雑度: 233

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesOptical coefficient

Density0.848 @ 17 °C/17 °C

SolubilityINSOLUBLE IN WATER; SOLUBLE IN ALCOHOL

Melting Point-1 °C

Refractive IndexINDEX OF REFRACTION: 1.4566 @ 20 °C/D

物理化学的性質

融点: -1 °C · -1°C
沸点: 401.7 °C · 401.7°C (estimate)
比重(密度): 0.847 · 0.8470
蒸気圧: 1.8 Pa · 1.8Pa at 20℃
屈折率: 1.4566 · 1.4566
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 reports by companies from 3 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

9-Octadecenenitrile, (9Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 9-Octadecenenitrile, (9Z)- 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: 25-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14514

9-Octadecenenitrile, (9Z)-: 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.

Hazards SummarySee NITRILES.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

毒性情報

Adverse EffectsOther Poison - Chemical Asphyxiant

安全データ

tsca: TSCA listed
毒性: LD50 orl-rat: >10 g/kg ZAARAM 19,225,1969
有毒物質データの: 112-91-4(Hazardous Substances Data)

化学と産業

用途と製造

Uses · 3 件

Used as a plasticizer for nitrile-butadiene rubbers and intermediate for amines and derivatives; [HSDB]

PLASTICIZER OR SOFTENER FOR NITRILE-BUTADIENE RUBBERS

CHEM INT FOR AMINES AND DERIVATIVES

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 3 件

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

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1980) PROBABLY GREATER THAN 4.54X10+6 GRAMS

Industry UsesCBI

Methods of ManufacturingREACTION OF OLEIC ACID WITH AMMONIA IN LIQUID OR VAPOR PHASE IN THE PRESENCE OF A DEHYDRATION CATALYST, EG, ALUMINA

応用分野

使用9-Octadecenenitrile is used in the production of biofuel and biochar by thermal pyrolysis of linseed seed. It is also used as a fatty nitrile solvent for agricultural formulations.

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