(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
Ethyl 4-(3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxamido)benzoate
N-(2,5-dimethylphenyl)-2-(phthalazin-1-ylsulfanyl)acetamide
(3-Amino-4-(4-methoxyphenyl)-6-(thiophen-2-yl)thieno[2,3-b]pyridin-2-yl)(morpholino)methanone
(3-Amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridin-2-yl)(morpholino)methanone
N-(diphenylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-(3-ethoxypropyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
(Methylethyl)(1-methylpyrazolo[4,5-e]pyrimidin-4-yl)benzylamine
N-(3-chloro-4-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
10-(3,4-Dichlorophenyl)-5-(oxolan-2-yl)-3,4,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaene
3-(thiophen-2-yl)-7-(o-tolyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine

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