Geranyl nitrile

HCID 21768
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기본 정보

CAS
5146-66-7
표준 SMILES
CC(C)=CCCC(C)=CC#N
InChIKey
HLCSDJLATUNSSI-UHFFFAOYSA-N
분자식
C10H15N
평균 분자량
149.23 g/mol
단동위원소 질량
149.12044948

개요

citrus odourant

이름 및 식별자

우선 이름
Geranyl nitrile
IUPAC
3,7-dimethylocta-2,6-dienenitrile
영어명
3,7-Dimethyl-2,6-octadienenitrile
분자식
C10H15N
분자량
149.23

이름 및 동의어

citronitrileCitralva3,7-Dimethyl-2,6-octadienenitrile2,6-Octadienenitrile, 3,7-dimethyl-DTXSID3036286MS598KEL3MDTXCID1016286NSC-109052RefChem:922179225-918-03,7-Dimethylocta-2,6-dienenitrile5146-66-7
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
3.3
극성 표면적
23.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
3
무거운 원자 수
11

실험 및 물리화학적 성질

FragrancesFragrance substance (Geranyl nitrile) -> IFRA amendment 43

물리화학적 성질

끓는 점
110 °C1.3 · 110 °C1.3 mm Hg(lit.)
밀도
0.853 g/mL · 0.853 g/mL at 25 °C(lit.)
증기압
3.7 · 3.7-4.82Pa at 20-25℃
굴절률
20 · n20/D 1.475(lit.)
인화점
230 °F · >230 °F
저장 조건
Sealed in dry,Room Temperature

화학적 성질

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.

안전 및 규제

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 4건

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 · 3건

Muta. 1B (66.5%)

Germ cell mutagenicity - category 1B

Muta. 1B

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
RG5370000
ridadr
UN 3082 9/PG 3
독성
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 번호
29269095

화학 및 산업

용도 및 제조

IFRA Fragrance Standards · 6건

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

응용 분야

출처Has apparently not been reported to occur in nature.

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

제조 방법

생산 방법3,7-Dimethyl-2,6-octadienenitrile can be produced from: 1) Geranialoxime with Acetic anhydride. 2) Geranyl chloride and Sodium cyanide.

From geranialoxime with acetic anhydride (Arctander. 1969).

상·하류 제품 정보

공급사59 곳

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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