alpha-butyl cinnamaldehyde
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IUPAC name :2-benzylidenehexanal
InChI :InChI=1/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3
InChIKey :GFBCBQNBXRPRQD-UHFFFAOYAN
SMILES :CCCCC(=CC1=CC=CC=C1)C=O
cas number :7492-44-6
(EINECS) number :231-320-0
fema number :2191
coe number :127
jecfa number :684
fl. number :05.039
molar refractivity :60.70 ± 0.3 cm3
parachor :474.4 ± 4.0 cm3
index of refraction :1.539 ± 0.02
surface tension :36.0 ± 3.0 dyne/cm
density :0.972 ± 0.06 g/cm3
polarizability :24.06 ± 0.5 10-24cm3
XlogP : 3.70
XlogP3-AA : 3.70
molecular weight : 188.2655400 (IUPAC)
formula :C13 H16 O
NMR Predictor :Predict
 
 
IUPAC name :(2E)-2-benzylidenehexanal
InChI :InChI=1/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+
InChIKey :GFBCBQNBXRPRQD-JLHYYAGUBZ
SMILES :CCCC/C(=C\C1=CC=CC=C1)/C=O
cas number :7492-44-6  (E)
beilstein number :3241532
molar refractivity :60.70 ± 0.3 cm3
parachor :474.4 ± 4.0 cm3
index of refraction :1.539 ± 0.02
surface tension :36.0 ± 3.0 dyne/cm
density :0.972 ± 0.06 g/cm3
polarizability :24.06 ± 0.5 10-24cm3
XlogP : 3.70
XlogP3-AA : 3.70
molecular weight : 188.2655400 (IUPAC)
formula :C13 H16 O
NMR Predictor :Predict
 
 
IUPAC name :(2Z)-2-benzylidenehexanal
InChI :InChI=1/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-
InChIKey :GFBCBQNBXRPRQD-RAXLEYEMBV
SMILES :CCCC/C(=C/C1=CC=CC=C1)/C=O
cas number :7492-44-6  (Z)
molar refractivity :60.70 ± 0.3 cm3
parachor :474.4 ± 4.0 cm3
index of refraction :1.539 ± 0.02
surface tension :36.0 ± 3.0 dyne/cm
density :0.972 ± 0.06 g/cm3
polarizability :24.06 ± 0.5 10-24cm3
XlogP : 3.70
XlogP3-AA : 3.70
molecular weight : 188.2655400 (IUPAC)
formula :C13 H16 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Nanjing :butyl cinnamic aldehyde
orders in chinese.
Penta :alpha-butycinnamaldehyde
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		floral green jasmin lily herbal
properties :
appearence :pale yellow to yellow clear oily liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.97500 to 0.99000 @ 25.00 °C.
pounds per gallon - calc. : 8.113 to 8.238
refractive index :1.56300 to 1.56900 @ 20.00 °C.
boiling point : 265.00 °C. @ 760.00 mm Hg
boiling point : 144.00 °C. @ 3.00 mm Hg
acid value : 5.00  max.  KOH/g
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 4.27
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human experience : 8 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    4400.00  mg/kg
Food and Cosmetics Toxicology. Vol. 18, Pg. 657, 1980.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 18, Pg. 657, 1980.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.07 (μg/capita/day)
Structure Class :II
 
recommendation for alpha-butyl cinnamaldehyde fragrance usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for alpha-butyl cinnamaldehyde flavor usage levels up to :
  8.0000 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
 
 
 
 
2-benzylidenehexanal
(EINECS) number :231-320-0
chemidplus :7492-44-6
EPA Substance Registry Services :7492-44-6
 
(2E)-2-benzylidenehexanal
 
(2Z)-2-benzylidenehexanal
references :
 
2-benzylidenehexanal
fl. number :05.039
jecfa number :684
NIST Chemistry WebBook :7492446
pubchem :29291202
 
(2E)-2-benzylidenehexanal
pubchem :166634
 
(2Z)-2-benzylidenehexanal
pubchem :34040617
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-benzylidene hexanal
2-benzylidenehexanal
 butyl cinnamic aldehyde
alpha-butyl-beta-phenyl acrolein
2-(phenyl methylene) hexanal
Similar Products:    note
alpha-amyl cinnamaldehyde
alpha-heptyl cinnamaldehyde
alpha-hexyl cinnamaldehyde
alpha-methyl cinnamaldehyde
soluble in :
 alcohol
insoluble in :
 water
stability :
 fabric softener
 soap
potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 acetoinFL/FR
 algae absoluteFR
 allyl amyl glycolateFR
 amyl benzoateFL/FR
isoamyl benzoateFL/FR
alpha-amyl cinnamaldehydeFL/FR
alpha-amyl cinnamaldehyde dimethyl acetalFL/FR
alpha-amyl cinnamyl acetateFL/FR
alpha-amyl cinnamyl alcoholFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
 animal carbolactoneFR
 anise seed oilFL/FR
para-anisyl alcoholFL/FR
 basil oilFL/FR
 bay leaf oilFL/FR
 benzophenoneFL/FR
 benzyl acetoneFL/FR
 benzyl anthranilateFL/FR
 benzyl phenyl acetateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
beta-bisabololFL/FR
 blood orange oilFL/FR
 bois de rose oilFL/FR
isobutyl benzyl carbinolFL/FR
isobutyl cinnamateFL/FR
isobutyl salicylateFL/FR
 butyl tiglateFL/FR
 carrot seed oil spainFR
 cedarwood oils 
 chamomile isobutyrateFR
 cinnamyl alcoholFL/FR
 cinnamyl formateFL/FR
 citronellolFL/FR
 citronellyl acetateFL/FR
 citronellyl ethoxalateFR
 citronellyl oxyacetaldehydeFL/FR
 citronellyl propionateFL/FR
 citrus carbaldehydeFR
 citrus ocimenolFR
 clary sage oilFL/FR
 clover nitrileFR
 coranolFR
 coriander seed oilFL/FR
 costus valerolactoneFR
para-cresyl isobutyrateFL/FR
para-cresyl phenyl acetateFL/FR
para-cresyl propionaldehydeCS
 cubeb oilFL/FR
 cumin carbinolFR
 cuminaldehydeFL/FR
 cyclamen aldehydeFL/FR
 cyclamen aldehyde / methyl anthranilate schiff's baseFR
 cyclamen homoaldehydeFR
 cyclohexyl ethyl alcoholFL/FR
 cyclohexyl propanolFR
gamma-decalactoneFL/FR
2-decalinolFR
2-decalinyl acetateFR
 decanolFL/FR
3-decanoneFL/FR
(Z)-4-decen-1-alFL/FR
2-decen-1-alFL/FR
 dihydrojasmoneFL/FR
 dihydrolinaloolFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl benzyl carbinyl formateFL/FR
 dimethyl hydroquinoneFL/FR
6,8-dimethyl-2-nonanolFR
2,4-dimethyl-3-cyclohexene-1-methanolFR
3,6-dimethyl-3-octanolFL/FR
 diphenyl oxideFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl laurateFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 ethyl maltolFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
isoeugenyl acetateFL/FR
(E,E)-farnesolFL/FR
 fennel seed oilFL/FR
 fir balsam absoluteFR
 fir needle oilFL/FR
 floral butanalFR
 floral pyranolFR
 frankincense oilFL/FR
 freesia acetateFR
 galbanum oilFL/FR
 gardenia decaloneFR
 gardenia oxideFR
 geraniolFL/FR
 geranium oilFL/FR
 geranyl acetateFL/FR
 geranyl acetoneFL/FR
 geranyl isobutyrateFL/FR
 grapefruit pentanolFR
 green acetateFR
 hawthorn ethanolFR
 hay absoluteFR
 heliotropyl acetoneFL/FR
gamma-heptalactoneFL/FR
 heptyl formateFL/FR
 herbal pyranFR
gamma-hexalactoneFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
 hexyl 2-methyl butyrateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 ho wood oilFR
 hyacinth etherFR
 hydroxycitronellalFL/FR
 hydroxycitronellal / methyl anthranilate schiff's baseFR
 hydroxycitronellal diethyl acetalFL/FR
 hydroxycitronellal dimethyl acetalFL/FR
 hydroxycitronellolFL/FR
 indoleFL/FR
 ionones 
 ivy dioxolaneFR
 jasimiaFR
 jasmin absoluteFL/FR
 jasmin absolute chinaFL/FR
 jasmin absolute concrete indiaFL/FR
 jasmin absolute concrete italyFL/FR
 jasmin absolute pommadeFL/FR
 jasmin acetateFL/FR
 jasmin cyclopentanolFR
 jasmin pyranolFR
 jasmin sambac absolute egyptFL/FR
para-jasmoneFR
 jonquil absoluteFR
 juniper berry oilFL/FR
 karo karounde absoluteFR
 lavandin oilFL/FR
 lavender absoluteFL/FR
 lavender oil franceFL/FR
 lavender oil greeceFL/FR
 leaf acetalFL/FR
 leerallFR
 leerall / methyl anthranilate schiff's baseFR
 lily pentanalFR
 lily propanolFR
 lilyallFR
 lilyall / methyl anthranilate schiff's baseFR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 linalyl anthranilateFL/FR
 linalyl benzoateFL/FR
 linalyl cinnamateFL/FR
 linalyl propionateFL/FR
 magnolia cyclohexanolFR
 magnolia decadienalFR
 melon nonenoateFL/FR
 methoxycitronellalFR
 methyl anthranilateFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl heptine carbonateFL/FR
para-methyl hydratropaldehydeFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
2-methyl octanalFL/FR
 methyl octine carbonateFL/FR
 mimosa absoluteFL/FR
 muguet butanalFR
 muguet butanolFR
 muguet carbaldehydeFR
 muguet carbinolFL/FR
 muguet carboxaldehydeFR
 muguet ethanolFR
 muguet nitrileFR
 muguet octadienolFR
 muguet propanolFR
 muguet shiseolFL/FR
 muguet undecadienalFR
 musks 
 myrmac aldehydeFR
 myrtle oilFL/FR
 narcissus absoluteFR
 nerolFL/FR
 neroli oilFL/FR
 nerolidolFL/FR
 neryl acetateFL/FR
(E,Z)-2,6-nonadien-1-alFL/FR
(E,Z)-2,6-nonadien-1-olFL/FR
 nonanalFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
(Z)-beta-ocimeneFL/FR
gamma-octalactoneFL/FR
 octanal dimethyl acetalFL/FR
 octyl phenyl acetateFL/FR
 orange leaf absoluteFL/FR
 orange oilFL/FR
 orris pyridineFR
 ozone propanalFR
 papaya isobutyrateFL/FR
 patchouli ethanoneFR
 penten-1-yl cyclopentanoneFR
 peony alcoholFR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl propionateFL/FR
 phenyl acetaldehydeFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
 phenyl glycol diacetateFR
3-phenyl propionaldehydeFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
3-phenyl propyl alcoholFL/FR
1-phenyl propyl butyrateFL/FR
isophytolFL/FR
 prenyl salicylateFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 rose oxides 
 santallFR
 styralyl butyrateFL/FR
alpha-terpineolFL/FR
alpha-terpinyl anthranilateFL/FR
 terpinyl isobutyrateFL/FR
 tetrahydrolinaloolFL/FR
 tetrahydromyrcenolFR
 tonka bean absoluteFR
 tricyclodecenyl acetateFR
gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 verbena oilFL
 verymossFR
 vetiver oilFL/FR
 violet leaf absoluteFL/FR
 violet methyl carbonateFR
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
 ylang ylang oilFL/FR
potential uses :
 alpine bouquet
 azalea
 blue grass
 blue mist
 clematis
 cyclamen
 daffodil narcissus
 elder blossom
 fetes
 freesia
 green
 heather
 herbal
 hyacinth jacinthe
 hydrangea
 jasmin
 jonquil narcissus jonquilla
 lilac lilas syringa
 lily
 lily calla lily
 lily ginger lily
 lily tiger lily
 lily water lily
 lotus
 mango blossom
 meadow
 muguet lily of the valley
 narcissus narcisse
 passion blossom
 privet blossom
 wallflower giroflee
natural occurrence in :    note
 not found in nature  

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