alpha-amyl cinnamyl alcohol
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IUPAC name :2-benzylideneheptan-1-ol
InChI :InChI=1/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3
InChIKey :LIPHCKNQPJXUQF-UHFFFAOYAP
SMILES :CCCCCC(=CC1=CC=CC=C1)CO
cas number :101-85-9
(EINECS) number :202-982-8
beilstein number :3127316
fema number :2065
coe number :79
jecfa number :674
fl. number :02.030
molar refractivity :66.68 ± 0.3 cm3
parachor :522.0 ± 4.0 cm3
index of refraction :1.547 ± 0.02
surface tension :38.0 ± 3.0 dyne/cm
density :0.971 ± 0.06 g/cm3
polarizability :26.43 ± 0.5 10-24cm3
XlogP : 3.80
XlogP3-AA : 4.40
molecular weight : 204.3080000 (IUPAC)
formula :C14 H20 O
NMR Predictor :Predict
 

 
IUPAC name :(2E)-2-benzylideneheptan-1-ol
InChI :InChI=1/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11+
InChIKey :LIPHCKNQPJXUQF-SDNWHVSQBI
SMILES :CCCCC/C(=C\C1=CC=CC=C1)/CO
cas number :101-85-9  (E)
beilstein number :3127316
fema number :2065
molar refractivity :66.68 ± 0.3 cm3
parachor :522.0 ± 4.0 cm3
index of refraction :1.547 ± 0.02
surface tension :38.0 ± 3.0 dyne/cm
density :0.971 ± 0.06 g/cm3
polarizability :26.43 ± 0.5 10-24cm3
XlogP : 3.80
XlogP3-AA : 4.40
molecular weight : 204.3080000 (IUPAC)
formula :C14 H20 O
NMR Predictor :Predict
 

 
export tariff code :unspecified
fda reg :172.515

Suppliers :
Penta :alpha-amyl cinnamyl alcohol
Pfaltz & Bauer :a-Amylcinnamic Alcohol
Sigma-Aldrich-SAFC :a-Amylcinnamyl alcohol
50%
Odor:  alcohol; jasmine

organoleptics :
odor type :spicy
odor strength :medium
odor description :¹
at 100.00 %.  
floral jasmin waxy
odor sample from :International Flavors & Fragrances Inc.
substantivity :320  Hour(s)

properties :
appearence :pale yellow to yellow clear liquid
assay : 96.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.94400 to 0.95200 @ 25.00 °C.
pounds per gallon - calc. : 7.855 to 7.922
specific gravity :0.94500 to 0.95300 @ 20.00 °C.
pounds per gallon - calc. : 7.873 to 7.939
refractive index :1.51200 to 1.52000 @ 20.00 °C.
boiling point : 141.00 to 143.00 °C. @ 5.00 mm Hg
acid value : 3.00  max.  KOH/g
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.37

safety :
most important hazard(s) :Xi - Irritant
  R 36 - Irritating to eyes.
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 37/39 - Wear suitable gloves and eye/face protection.
Human experience : 8 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    4000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 817, 1974.

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 817, 1974.

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.30 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :1.00 (μg/capita/day)
Structure Class :II
 
IFRA critical Effect :Sensitization
Fragrance usage is RESTRICTED to :
Please review all IFRA documents for complete information. (QRA)
IFRA categories : limits in the finished product: (For a description of the categories, refer to the IFRA QRA Information Booklet.)
Category 1 :0.10 % (1)Category 2 :0.10 %
Category 3 :0.50 %Category 4 :1.60 %
Category 5 :0.80 %Category 6 :2.50 % (1)
Category 7 :0.30 %Category 8 :2.00 %
Category 9 :5.00 %Category 10 :2.50 %
Category 11 :See Note 
 

(1) IFRA would recommend that any material used to impart perfume or flavour in products intended for human ingestion should consist of ingredients that are in compliance with appropriate regulations for foods and food flavourings in the countries of planned distribution and, where these are lacking, with the recommendations laid down in the Code of Practice of IOFI (International Organisation of the Flavor Industry). Further information about IOFI can be found on its website (www.iofi.org).

 

Note : Category 11 includes all non-skin contact or incidental skin contact products. Due to negligible skin contact, the concentration of a fragrance ingredient should not exceed the usual concentration of the fragrance compound in the finished product.

For example, hypothetically if the usual concentration of a fragrance compound in the final product, for example a candle, is at 5%, then any individual fragrance ingredient (in this case alpha-amyl cinnamyl alcohol) must not exceed 5% in the candle.

recommendation for alpha-amyl cinnamyl alcohol usage levels up to :
  5.0000 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
Cancer Citations :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :3
 
 
 
 2-benzylideneheptan-1-ol
(EINECS) number :202-982-8
RTECS :MJ3280000 for 101-85-9
chemidplus :101-85-9
EPA Substance Registry Services :101-85-9
 (2E)-2-benzylideneheptan-1-ol

references :
 2-benzylideneheptan-1-ol
fl. number :02.030
jecfa number :674
pubchem :29226413
 (2E)-2-benzylideneheptan-1-ol
NIST Chemistry WebBook :3417668939
pubchem :150664

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1992)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 amyl cinnamic alcohol
N-amyl cinnamic alcohol
2-amyl-3-phenyl-2-propen-1-ol
 amylcinnamyl alcohol
2-benzylidene-1-heptanol
2-benzylideneheptan-1-ol
 buxinol
alpha-pentyl cinnamyl alcohol
2-pentyl-3-phenyl prop-2-en-1-ol
2-(phenyl methylene)-1-heptanol

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl amyl glycolate
 allyl butyrate
 allyl heptanoate
 allyl isononylate
isoamyl benzoate
isoamyl butyrate
isoamyl formate
isoamyl isobutyrate
isoamyl isovalerate
isoamyl octanoate
 benzyl acetate
 benzyl butyrate
 benzyl formate
 benzyl isobutyrate
 butyl angelate
isobutyl cinnamate
 butyl isobutyrate
isobutyl propionate
 cadinadiene
 cassis buteneone
 cherry pentenoate
 cinnamyl acetate
 cinnamyl alcohol
 cinnamyl anthranilate
 cinnamyl benzoate
 cinnamyl butyrate
 cinnamyl cinnamate
 cinnamyl hexanoate
 cinnamyl isobutyrate
 cinnamyl isovalerate
 cinnamyl phenyl acetate
 cinnamyl propionate
 cinnamyl salicylate
 cinnamyl tiglate
 cinnamyl valerate
laevo-citronellyl acetate
 coriander oleoresin
beta-cyclocitral
2-cyclopentyl cyclopentanone
beta-damascenone
delta-damascone
alpha-decalactone
 decyl butyrate
 diethyl malonate
 dimethyl benzyl carbinyl acetate
 dimethyl succinate
(E,E)-2,4-dodecadien-1-ol
 ethyl (E)-2-decenoate
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl 2-cyclohexyl propionate
 ethyl 2-octenoate
 ethyl 3-acetoxyhexanoate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl acetoacetate
 ethyl cinnamate
 ethyl nonanoate
(E)-ethyl tiglate
 furfuryl propionate
 geraniol
(E)-geranyl acetone
 geranyl butyrate
 geranyl hexanoate
 geranyl propionate
 guaiyl acetate
 heptanal cyclic ethylene acetal
2-heptanol
3-hexanone
2-hexen-1-al
(E)-2-hexen-1-al diethyl acetal
2-hexen-1-al diethyl acetal
2-hexen-1-ol
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl cinnamate
2-hexen-1-yl cyclopentanyl acetate
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl isobutyrate
(Z)-3-hexen-1-yl propionate
 hexyl (E)-2-hexenoate
 hexyl 2-butenoate
 hexyl acetate
 hexyl octanoate
 hexyl phenyl acetate
2-hexylidene cyclopentanone
 jasmin absolute
 jasmin acetoacetate
(Z)-jasmone
 lavender absolute
 linalyl cinnamate
 linalyl formate
 melon valerate
 methyl (E)-2-hexenoate
 methyl (E)-3-nonenoate
 methyl (E)-3-nonenoate
 methyl 2-undecynoate
 methyl 2,4-decadienoate
2-methyl butyl 2-methyl butyrate
 methyl furfuracrylate
 methyl heptanoate
 methyl phenyl acetate
 methyl R-3-acetoxyhexanoate
2-methyl valeraldehyde
(E)-2-methyl-2-octen-1-al
2-methyl-2-octen-1-al
3-methyl-3-pentanol
 nerolidyl isobutyrate
(E)-2-nonen-1-yl acetate
(E,E)-3,5-octadien-2-one
 octanal diethyl acetal
2-octanol
 octen-1-yl cyclopentanone
 octyl 2-methyl butyrate
 octyl butyrate
 octyl cinnamate
 octyl formate
2-pentyl furan
 peru balsam oil
 peru balsam resinoid
 phenethyl isobutyrate
 phenethyl isovalerate
 phenethyl valerate
2-phenoxyethyl formate
 phenoxyethyl isobutyrate
 pineapple pentenoate
 poplar bud oleoresin
 prenol
 prenyl acetate
 prenyl ethyl ether
 prenyl hexanoate
 propyl 2-furan acrylate
isopropyl 2-methyl butyrate
 propylene acetal
 rhodinyl butyrate
 rhodinyl isobutyrate
 rhubarb undecane
 rose absolute
 rose carboxylate
 santalyl butyrate
 spicy acetoacetate
 tagete oil india
 tetrahydrofurfuryl butyrate
 tetrahydrofurfuryl cinnamate
 timber dioxolane
 tropical indene
 tropical thiazole
 violet dienyne

(odor and/or flavor) used in :
 blossom
 floral
 herbal
 jasmin
 moss
 sandalwood
 woody

natural occurrence in :
data pagerue oil cuba @ 0.61%



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