2-hepten-1-al
 
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IUPAC name :hept-2-enal
InChI :InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
InChIKey :NDFKTBCGKNOHPJ-UHFFFAOYAS
SMILES :CCCCC=CC=O
(EINECS) number :219-563-0
cas number :2463-63-0
beilstein number :1745160
fema number :3165
coe number :730
fl. number :05.070
molar refractivity :34.72 ± 0.3 cm3
parachor :306.7 ± 4.0 cm3
index of refraction :1.427 ± 0.02
surface tension :26.6 ± 3.0 dyne/cm
density :0.830 ± 0.06 g/cm3
polarizability :13.76 ± 0.5 10-24cm3
xlogp : 2.40
molecular weight : 112.1695800
formula :C7 H12 O
 
 
export tariff code :2912.19.9000
fda reg :unspecified
 

organoleptics :
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  
green fatty

properties :
appearence :colorless clear liquid
Food Chemicals Codex Listed :No
boiling point : 80.00 to 83.00 °C. @ 14.00 mm Hg
boiling point : 166.00 °C. @ 760.00 mm Hg
logp : 2.07

safety :
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
flash point ( Deg. F. ) : 128.00  °F.  TCC  ( 53.33 °C. )
recommendation for 2-hepten-1-al usage levels up to :
  0.0200 % in the fragrance concentrate.

safety references :
EPI System :view
 
 
 hept-2-enal
(EINECS) number :219-563-0
chemidplus :002463630
EPA Substance Registry Services :2463-63-0
NLM Chemical Carcinogenesis Research Information System :2463-63-0
NLM Developmental and Reproductive Toxicity :2463-63-0
NLM Env. Mutagen Info. Center :2463-63-0
NLM GENetic TOXicology :2463-63-0

references :
 hept-2-enal
fl. number :05.070
pubchem :160358
NIST Chemistry WebBook :734015740

other :
synonyms :
 butyl acrolein
3-butyl acrolein
2-hepten-1-al
2-heptenal

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl cyclohexyl acetate
 allyl octanoate
 amyl 2-methyl butyrate
isoamyl hexanoate
 amyl isobutyrate
isoamyl isobutyrate
 amyl isovalerate
isoamyl valerate
 apple ketal
 benzyl isovalerate
 benzyl propionate
 butyl heptanoate
isobutyl hexanoate
 butyl isovalerate
isobutyl isovalerate
 butyl valerate
 cyclohexyl butyrate
 cyclohexyl isovalerate
alpha-damascone
gamma-damascone
2,4-decadien-1-al
3-decen-2-one
 diethyl 1-malate
 dihydroxyacetophenone
 dodecanal
 dodecanal dimethyl acetal
 epoxy-2-decenal
 ethyl 3-hexenoate
 ethyl decanoate
 ethyl hexanoate
 ethyl isovalerate
 ethyl valerate
2-ethyl-4,5-dimethyl oxazole
 fresh carbaldehyde
 fruity ketal
 furfuryl hexanoate
 geranyl isovalerate
 geranyl methyl ethyl acetate
 grapefruit menthane
 guaiyl acetate
(E,E)-2,4-heptadien-1-al
 heptanal cyclic propylene acetal
3-heptanone
(Z)-4-hepten-1-al
2-hepten-1-al
 heptyl 2-methyl butyrate
2-heptyl furan
 hexanal
 hexanal butane-2,3-diol acetal
 hexanal octane-1,3-diol acetal
(E)-4-hexen-1-al
(Z)-3-hexen-1-al diethyl acetal
(E)-2-hexen-1-al dimethyl acetal
(Z)-3-hexen-1-al dimethyl acetal
4-hexen-1-ol
(Z)-3-hexen-1-yl (E)-crotonate
(Z)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl butyrate
(Z)-3-hexen-1-yl isobutyrate
(E)-2-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
 hexyl (E)-2-hexenoate
 hexyl 2-methyl butyrate
 hexyl butyrate
alpha-hexyl cinnamaldehyde dimethyl acetal
 hexyl formate
 hexyl isobutyrate
 marine formate
 methyl 2-hexenoate
 methyl 2-methyl butyrate
 methyl benzyl disulfide
2-methyl butyl isovalerate
 methyl butyrate
 methyl citronellate
 methyl isovalerate
2-methyl thiazole
4-(methyl thio) butanol
3-(methyl thio) hexanol
 methyl valerate
3-(5-methyl-2-furyl) butanal
(E,Z)-2,6-nonadien-1-al
2,4-nonadien-1-al
(E,Z)-3,6-nonadien-1-ol
2,4-nonadien-1-ol
(E)-2-nonen-1-al
(Z)-6-nonen-1-ol
 nonyl isovalerate
(E,E)-2,4-octadien-1-al
2,4-octadien-1-al
(E)-2-octen-1-al
2-octen-1-al
2-octen-1-ol
(E)-2-octen-1-yl acetate
 octen-1-yl cyclopentanone
(E)-2-penten-1-al
1-penten-3-ol
 propyl heptanoate
 propyl hexanoate
 propyl isovalerate
isopropyl isovalerate
2-propyl pyrazine
 propyl thioacetate
isopropyl tiglate
2-isopropyl-3-(methyl thio) pyrazine
 propylene glycol acetone ketal
3-tetrahydrothiophenone
 tropical thiazole
 undecanal

(odor and/or flavor) used in :
 apple
 banana
 cucumber
 fruit
 galbanum
 geranium
 grape white grape
 green
 herbal
 lemon
 melon watermelon muskmelon cantaloupe
 nut
 orange
 peach
 pear
 soup
 vegetable
 weedy
 woody

natural occurrence in :
potato chip



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Html Last modified 11/29/2008