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

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Names

[ Name ]:
(E)-3,7-Dimethyl-2,6-octadienenitrile

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

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.)

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

Click to get detail synthetic route

Precursor & DownStream

Precursor

GERANYLAMINE
3,7-dimethyl-2,6-octadienylamine
citrol
6-Methylhept-5-en-2-one
Diethyl CyanoMethylphosphonate
(E)-citral
Geraniol
5-methylhex-4-enenitrile
3,3-Dimethylallyl bromide

DownStream

aldehydic nitrile
Citronellyl nitrile
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
(E)-citral

Related Compounds

(E)-(3,7-dimethyl-2,6-octadienyloxy)(diphenyl)phosphine
(E)-3,7-dimethyl-2,6-octadien-1-ylcarbonic acid ethyl ester
(E)-3,7-dimethyl-2,6-octadien-4-ol
(E)-[(3,7-dimethyl-2,6-octadienyl)oxy]dimethoxymethylsilane
(E)-3,7-dimethyl-2,6-octadienyl 2-methylisocrotonate
3-[(E)-3,7-Dimethyl-2,6-octadienyl]-2,4-dihydroxy-6-methylbenzaldehyde
1,1-Difluoro-2-methyl-3-[6-(trifluoromethyl)pyridin-3-yl]propan-2-amine
2-[5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2,2-difluoroethan-1-amine
{1-[2-(Trifluoromethoxy)phenyl]cyclopropyl}methanamine
(2R)-4-(4-chloro-3-methoxyphenyl)butan-2-amine
2,2-Difluoro-2-(4-methylnaphthalen-1-yl)ethan-1-amine
2-[1-(2-Fluoro-4-methoxyphenyl)cyclobutyl]ethan-1-amine
rac-(1R,3R)-3-(1-benzyl-1H-pyrazol-4-yl)-2,2-dimethylcyclopropan-1-amine
5-[2-Methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-amine
3-(2-Chloro-5-nitrophenyl)-1,1-difluoropropan-2-amine
1,1,1,4,4-Pentafluoro-4-phenylbutan-2-amine

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