(Z)-4-hepten-1-al diethyl acetal
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IUPAC name :(Z)-7,7-diethoxyhept-3-ene
InChI :InChI=1/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-
InChIKey :BOALWZNGHWYCRG-FPLPWBNLBX
SMILES :CC\C=C/CCC(OCC)OCC
cas number :18492-65-4
(EINECS) number :242-376-0
fema number :3349
coe number :10011
jecfa number :949
fl. number :06.037
molar refractivity :56.51 ± 0.3 cm3
parachor :493.7 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :26.8 ± 3.0 dyne/cm
density :0.859 ± 0.06 g/cm3
polarizability :22.40 ± 0.5 10-24cm3
XlogP : 3.40
molecular weight : 186.2911800
formula :C11 H22 O2
NMR Predictor :Predict
 

 
IUPAC name :(E)-7,7-diethoxyhept-3-ene
InChI :InChI=1/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+
InChIKey :BOALWZNGHWYCRG-BQYQJAHWBR
SMILES :CC\C=C\CCC(OCC)OCC
cas number :18492-66-5
molar refractivity :56.51 ± 0.3 cm3
parachor :493.7 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :26.8 ± 3.0 dyne/cm
density :0.859 ± 0.06 g/cm3
polarizability :22.40 ± 0.5 10-24cm3
XlogP : 3.40
molecular weight : 186.2911800
formula :C11 H22 O2
NMR Predictor :Predict
 

 
export tariff code :2911.00.5000
fda reg :unspecified

Suppliers :
Bedoukian Research :cis-4-HEPTENAL DIETHYL ACETAL
≥97.0% (sum of isomers), Kosher
Odor:  fatty, creamy
Penta :cis-4-heptenal diethyl acetal

organoleptics :
odor type :green
odor strength :medium
odor description :¹
at 100.00 %.  
green oily cucumber seed waxy fatty creamy dry salt fishy
odor sample from :Bedoukian Research, Inc.
substantivity :6 hour(s) at 100.00 %

properties :
appearence :colorless clear oily liquid
assay : 97.00 to 100.00 %   sum of isomers
additional assay information :sum of Z and E isomers
Food Chemicals Codex Listed :No
specific gravity :0.84000 to 0.86000 @ 25.00 °C.
pounds per gallon - calc. : 6.990 to 7.156
refractive index :1.42000 to 1.44000 @ 20.00 °C.
boiling point : 93.00 °C. @ 15.00 mm Hg
boiling point : 90.00 °C. @ 25.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.19000 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 160.00  °F.  TCC  ( 71.11 °C. )
logP (o/w) : 3.53

safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.037 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.00 (μg/capita/day)
Structure Class :I
 
recommendation for (Z)-4-hepten-1-al diethyl acetal usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for (Z)-4-hepten-1-al diethyl acetal usage levels up to :
  1.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 (Z)-7,7-diethoxyhept-3-ene
(EINECS) number :242-376-0
chemidplus :018492654
EPA Substance Registry Services :18492-65-4
 
 
 (E)-7,7-diethoxyhept-3-ene
chemidplus :018492665
EPA Substance Registry Services :18492-66-5

references :
 (Z)-7,7-diethoxyhept-3-ene
fl. number :06.037
jecfa number :949
pubchem :664500
 (E)-7,7-diethoxyhept-3-ene
pubchem :664501

other :
reference : Luebke, William tgsc, (2009)¹
synonyms :
(Z)-7,7-diethoxyhept-3-ene
cis-7,7-diethoxyhept-3-ene
1,1-diethoxyhept-4-ene
cis-4-hepten-1-al diethyl acetal
(Z)-4-heptenal diethyl acetal
cis-4-heptenal diethyl acetal

soluble in :
 alcohol
 water, slightly

insoluble in :
 water

stability :
 alkalis

(odor and/or flavor) blends with :
 acetaldehyde benzyl 2-methoxyethyl acetal
 acetaldehyde dihexyl acetal
 acetaldehyde methyl hexyl acetal
 acetoin
 acetoin acetate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl nonyryl
 acetyl propionyl
 allyl heptanoate
 allyl methyl trisulfide
 allyl nonanoate
 allyl tiglate
alpha-amyl cinnamaldehyde diethyl acetal
 amyl hexanoate
isoamyl isobutyrate
6-amyl-alpha-pyrone
 benzylidene acetone
 berry pentadienoate
 buchu mercaptan
 butyl 2-methyl butyrate
isobutyl benzyl carbinol
 butyl butyryl lactate
 butyl lactate
 butyl laevo-lactate
isobutyl methyl ketone
 butyric acid
2-oxobutyric acid
gamma-butyrolactone
 citronellyl propionate
 coconut decanone
 cognac heptanone
 creamy lactone
para-cresyl isobutyrate
 dairy lactone
gamma-damascone
delta-decalactone
gamma-decalactone
3-decen-2-one
6-decenoic acid
9-decenoic acid
 decyl butyrate
 diacetyl
1,2-dimethoxybenzene
6,8-dimethyl-2-nonanol
2,5-dithiahexane
delta-2-dodecenolactone
 ethyl (E)-2-decenoate
 ethyl (E)-2-hexenoate
 ethyl (E)-4-decenoate
2-ethyl butyric acid
 ethyl methyl-para-tolyl glycidate
 ethyl palmitate
 ethyl undecylenate
 ethyl vanillin
 ethyl vanillin isobutyrate
 ethyl vanillin propylene glycol acetal
2-ethyl-4-butanol
 farnesyl acetone
 fir carboxylate
(E)-geranyl acetone
 geranyl hexanoate
 geranyl isovalerate
 green dioxolane
(E,E)-2,4-heptadien-1-ol
 heptanal 2,3-butane diol acetal
(Z)-4-hepten-1-al
(Z)-4-hepten-1-ol
3-heptyl dihydro-5-methyl-2(3H)-furanone
 heptyl isobutyrate
 hexanal propylene glycol acetal
3-hexanone
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
(Z)-3-hexen-1-yl (E)-2-hexenoate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
2-hexen-1-yl acetate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isovalerate
(E)-2-hexen-1-yl propionate
(Z)-3-hexen-1-yl propionate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
1-hexen-3-yl acetate
 hexyl butyrate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl pivalate
 hexyl propionate
 lily propanol
 linalyl hexanoate
 marigold oil mexico
 massoia lactone
 methional
 methyl (Z)-5-octenoate
 methyl 2-hexenoate
 methyl 2-thiofuroate
 methyl 2,4-decadienoate
 methyl 4-pentenoate
6-methyl coumarin
3-methyl crotonic acid
(E)-methyl geranate
 methyl laurate
4-methyl octanoic acid
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 methyl valerate
3-methyl valeric acid
 mint lactone
delta-nonalactone
 nonanoic acid
2-nonanol
(E)-2-nonen-1-yl acetate
1-nonen-3-ol
2,4-octadien-1-ol
delta-octalactone
gamma-octalactone
3-octen-2-ol
 octyl 2-furoate
 octyl isobutyrate
 papaya isobutyrate
(E)-2-penten-1-al
4-phenyl-2-butyl acetate
 propionic acid
alpha-isopropyl phenyl acetaldehyde
 sorbyl isobutyrate
 strawberry furanone acetate
delta-tetradecalactone
 thiogeraniol
2-tridecanone
delta-undecalactone
gamma-undecalactone
 undecanoic acid
 vanilla oleoresin
 vanillic acid
 vanillin
 vanillyl acetate
 vanillyl alcohol
 vanillyl isobutyrate
 vanillylidene acetone
 woody acetate

(odor and/or flavor) used in :
 butterscotch
 cookie
 cream
 fat
 toffee
 vanilla

natural occurrence in :
not found in nature



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