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

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Names

[ CAS No. ]:
5585-39-7

[ 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
  • 4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
  • 1-[(2,4-Dichlorophenyl)methyl]-N-(1,1-dimethylethyl)-2-methyl-1H-indole-3-methanamine
  • 2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
  • 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
  • 2,5-difluoro-N-(1-propionyl-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide
  • (4-Methyl-tetrahydro-furan-2-yl)-methanol
  • N-(1-cyanocyclopentyl)-2-[4-(4-fluorobenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde
  • 2-({1-[2-(diisopropylamino)-2-oxoethyl]-1H-indol-3-yl}thio)-N-(tetrahydrofuran-2-ylmethyl)acetamide
  • tert-Butyl-DL-alanine