(E)-3,7-Dimethyl-2,6-octadienenitrile

Modify Date: 2026-07-04 16:07:56

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure
(E)-3,7-Dimethyl-2,6-octadienenitrile structure
 Common Name (E)-3,7-Dimethyl-2,6-octadienenitrile
CAS Number 5585-39-7 Molecular Weight 149.23300
Density 0.858g/cm3 Boiling Point 247.9ºC at 760mmHg
Molecular Formula C10H15N Melting Point N/A
MSDS N/A Flash Point 103.7ºC

 Names

Name (E)-3,7-Dimethyl-2,6-octadienenitrile
Synonym More Synonyms

 Chemical & Physical Properties

Density 0.858g/cm3
Boiling Point 247.9ºC at 760mmHg
Molecular Formula C10H15N
Molecular Weight 149.23300
Flash Point 103.7ºC
Exact Mass 149.12000
PSA 23.79000
LogP 3.20268
Index of Refraction n20/D 1.475(lit.)
InChIKey HLCSDJLATUNSSI-JXMROGBWSA-N
SMILES CC(C)=CCCC(C)=CC#N

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RG5370000
CHEMICAL NAME :
2,6-Octadienenitrile, 3,7-dimethyl-, (E)-
CAS REGISTRY NUMBER :
5585-39-7
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C10-H15-N
MOLECULAR WEIGHT :
149.26
WISWESSER LINE NOTATION :
NC1UY1&3UY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,787,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
4300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,787,1976 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - E0424 No. of Facilities: 29 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 230 (estimated)

 Safety Information

Hazard Codes Xn,N
Risk Phrases 51/53-68
RIDADR UN 3082 9/PG 3
WGK Germany 1

 Synthetic Route

3,7-dimethyl-2,6-octadienylamine structure

3,7-dimethyl-2,...

CAS#:35278-77-4

~%

geranyl nitrile structure

geranyl nitrile

CAS#:31983-27-4

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

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Literature: ACS Catalysis, , vol. 3, # 7 p. 1652 - 1656
6-Methylhept-5-en-2-one structure

6-Methylhept-5-...

CAS#:110-93-0

Diethyl CyanoMethylphosphonate structure

Diethyl CyanoMe...

CAS#:2537-48-6

~83%

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

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Literature: Gebhard, R.; Courtin, J. M. L.; Shadid, J. B.; Haveren, J. van; Haeringen, C. J. van; Lugtenburg, J. Recueil des Travaux Chimiques des Pays-Bas, 1989 , vol. 108, # 6 p. 207 - 214
(E)-citral structure

(E)-citral

CAS#:141-27-5

~48%

geranic acid structure

geranic acid

CAS#:4698-08-2

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

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Literature: Yamazaki, Shigakazu; Yamazaki, Yasuyuki Chemistry Letters, 1990 , # 4 p. 571 - 574
Geraniol structure

Geraniol

CAS#:106-24-1

~41%

(E)-citral structure

(E)-citral

CAS#:141-27-5

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

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Literature: Chemistry Letters, , # 4 p. 571 - 574
5-methylhex-4-enenitrile structure

5-methylhex-4-e...

CAS#:23089-87-4

~%

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

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Literature: Recueil des Travaux Chimiques des Pays-Bas, , vol. 108, # 6 p. 207 - 214
GERANYLAMINE structure

GERANYLAMINE

CAS#:6246-48-6

~84%

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

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Literature: Maeda, Yasunari; Nishimura, Takahiro; Uemura, Sakae Bulletin of the Chemical Society of Japan, 2003 , vol. 76, # 12 p. 2399 - 2403
citrol structure

citrol

CAS#:624-15-7

~%

geranyl nitrile structure

geranyl nitrile

CAS#:31983-27-4

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

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Literature: Organic Letters, , vol. 15, # 8 p. 1850 - 1853
Geraniol structure

Geraniol

CAS#:106-24-1

~%

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

Learn More
Literature: Chemistry Letters, , # 4 p. 571 - 574
3,3-Dimethylallyl bromide structure

3,3-Dimethylall...

CAS#:870-63-3

~%

(E)-3,7-Dimethyl-2,6-octadienenitrile Structure

(E)-3,7-Dimethy...

CAS#:5585-39-7

Learn More
Literature: Recueil des Travaux Chimiques des Pays-Bas, , vol. 108, # 6 p. 207 - 214

 (E)-3,7-Dimethyl-2,6-octadienenitrileBioassay

View more

Name: Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: lu...
Source: 824
External Id: CYP273
Name: qHTS assay to identify small molecule antagonists of the peroxisome proliferator-acti...
Source: 824
Target: N/A
External Id: PPARGV841
Name: qHTS assay to identify small molecule agonists of the TGF-beta/Smad signaling pathway...
Source: 824
Target: N/A
External Id: TGF788
Name: qHTS assay to identify small molecule antagonists of the TGF-beta/Smad signaling path...
Source: 824
Target: N/A
External Id: TGF602
Name: qHTS assay to test for compound auto fluorescence at 535 nm (green) in HEK293 cell fr...
Source: 824
Target: N/A
External Id: SPEC167MG
Name: p53 small molecule agonists, cell-based qHTS assay: qHTS cell viability counter scree...
Source: 824
Target: N/A
External Id: P53600
Name: qHTS assay to identify small molecule agonists of the peroxisome proliferator-activat...
Source: 824
Target: N/A
External Id: PPARDV813
Name: qHTS assay to test for compound auto fluorescence at 590 nm (red) in HEK293 cell free...
Source: 824
Target: N/A
External Id: SPEC167MR
Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes: qHTS ce...
Source: 824
Target: N/A
External Id: P53MS958
Name: qHTS assay to test for compound auto fluorescence at 535 nm (green) in HEK293 cells
Source: 824
Target: N/A
External Id: SPEC167CG
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 Synonyms

NERAL
cis-Citral
Citral b
3,7-dimethyl-2,6-octadienonitrile
Neroli aldehyde
geranylnitrile
trans-3,7-dimethyl-2,6-octadienenitrile
trans-geranonitrile
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