ゲラニル ニトリル

Geranyl nitrile

HCID 21768
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基本情報

CAS
5146-66-7
標準SMILES
CC(C)=CCCC(C)=CC#N
InChIKey
HLCSDJLATUNSSI-UHFFFAOYSA-N
分子式
C10H15N
平均分子量
149.23 g/mol
単同位体質量
149.12044948

概要

citrus odourant

名称と識別子

優先名称
Geranyl nitrile
IUPAC
3,7-dimethylocta-2,6-dienenitrile
現地名
ゲラニル ニトリル
英語名
3,7-Dimethyl-2,6-octadienenitrile
分子式
C10H15N
分子量
149.23

名称と別名

citronitrileCitralva3,7-Dimethyl-2,6-octadienenitrile2,6-Octadienenitrile, 3,7-dimethyl-DTXSID3036286MS598KEL3MDTXCID1016286NSC-109052RefChem:922179225-918-03,7-Dimethylocta-2,6-dienenitrile5146-66-7
名称をさらに表示
ゲラニル ニトリルゲラニルニトリル3,7-ジメチル-2,6-オクタジエンニトリル(2E)-3,7-ジメチル-2,6-オクタジエンニトリル/(2Z)-3,7-ジメチル-2,6-オクタジエンニトリル3,7-ジメチル-2,6-オクタジエン-1-ニトリルシトラルバ３，７ジメチル２，６オクタジエンニトリルゲラニルニトリル [(E)-, (Z)-異性体混合物, (1:1)]3,7-ジメチルオクタ-2,6-ジエンニトリルゲラニルニトリル(異性体混合物)LRT8GERANONITRILEGERANYLNITRIL3,7-dimethyl-6-octadienenitrile3,7-Dimethylocta-2,6-diennitrilGeranylNitrilecis-/trans-mixture
Geranyl nitrileGeranyl nitrile [mixture of (E)- and (Z)- isomers, (1:1)]SCHEMBL114125CHEMBL3185090HLCSDJLATUNSSI-UHFFFAOYSA-NAKOS028109913SY051492NS00003594

データベース識別子

CAS
5146-66-7
PubChem CID
21768
DTXSID
DTXSID3036286
ChEMBL
CHEMBL3185090
EC Number
225-918-0

物性

構造計算による物性

XLogP
3.3
極性表面積
23.8 Ų
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
3
重原子数
11

実験および物理化学的性質

FragrancesFragrance substance (Geranyl nitrile) -> IFRA amendment 43

物理化学的性質

沸点
110 °C1.3 · 110 °C1.3 mm Hg(lit.)
比重(密度)
0.853 g/mL · 0.853 g/mL at 25 °C(lit.)
蒸気圧
3.7 · 3.7-4.82Pa at 20-25℃
屈折率
20 · n20/D 1.475(lit.)
闪点
230 °F · >230 °F
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性Almost colorless or very pale yellowish oily liquid. B.P. 222°C. Sp.Gr. 0,87.Practically insoluble in water, soluble in alcohol and oils.

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H340: May cause genetic defects [Danger Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for 0.5% (2 of 364) of reports.

Danger

H340 (66.5%): May cause genetic defects [Danger Germ cell mutagenicity]

危険有害性情報

Regulatory Information · 4 件

Chemical: 2,6-Octadienenitrile, 3,7-dimethyl-

Hazard Traits - Genotoxicity

Status: Active Update: 14-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16500

Geranyl nitrile: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Geranyl and neryl nitriles: Human health tier II assessment
Hazard Classes and Categories · 3 件

Muta. 1B (66.5%)

Germ cell mutagenicity - category 1B

Muta. 1B

安全データ

wgk
1
tsca
TSCA listed
rtecs
RG5370000
ridadr
UN 3082 9/PG 3
毒性
The acute oral LD50 value in rats was reported as 31 g/kg and the acute dermal LD50 value in rabbits as 4.3 g/kg (Wohl. 1974).
hs_code
29269095

化学と産業

用途と製造

IFRA Fragrance Standards · 6 件

Geranyl nitrile

(2E)-3,7-dimethylocta-2,6-dienenitrile; 3,7-Dimethyl-2,6-octadienenitrile; Geranonitrile (isomer unspecified); 2,6-Octadienenitrile, 3,7-dimethyl-; Citranile (commercial name); Citralva (commercial name); Geranitrile (commercial name)

IFRA_STD_145.pdf

43

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

Household ProductsCosmetics product ingredient: 3,7-dimethylocta-2,6- dienenitrile (Geranonitril)
General Manufacturing Information2,6-Octadienenitrile, 3,7-dimethyl-: ACTIVE
応用分野 · 3 件

用途有機合成原料。

天然物の起源Has apparently not been reported to occur in nature.

使用Geranyl Nitrite, is a substituted terpenoid odorant with a fruity odor quality. It is one of the most potent cyclase stimulators.

調製方法

3,7-Dimethyl-2,6-octadienenitrile can be produced from: 1) Geranialoxime with Acetic anhydride. 2) Geranyl chloride and Sodium cyanide.

製造方法From geranialoxime with acetic anhydride (Arctander. 1969).

上流・下流製品情報

サプライヤー59 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Henan Rane Chemical Co., Ltd.+86-18738066252 · [email protected]

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