(Z)-3-hexen-1-yl salicylate
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IUPAC name :[(Z)-hex-3-enyl] 2-hydroxybenzoate
InChI :InChI=1/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+
InChIKey :IEPWIPZLLIOZLU-ARJAWSKDBG
SMILES :CC\C=C/CCOC(=O)C1=CC=CC=C1O
cas number :65405-77-8
% from :97.00% to 99.90%
(EINECS) number :265-745-8
coe number :10685
fl. number :09.570
molar refractivity :63.12 ± 0.3 cm3
parachor :513.2 ± 4.0 cm3
index of refraction :1.537 ± 0.02
surface tension :41.7 ± 3.0 dyne/cm
density :1.090 ± 0.06 g/cm3
polarizability :25.02 ± 0.5 10-24cm3
XlogP : 4.50
molecular weight : 220.2643400 (IUPAC)
formula :C13 H16 O3
NMR Predictor :Predict
 
 
IUPAC name :[(E)-hex-3-enyl] 2-hydroxybenzoate
InChI :InChI=1/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+
InChIKey :IEPWIPZLLIOZLU-ONEGZZNKBV
SMILES :CCC=CCCOC(=O)C1=CC=CC=C1O
cas number :68141-22-0
% from :0.10% to 3.00%
(EINECS) number :268-844-4
molar refractivity :63.12 ± 0.3 cm3
parachor :513.2 ± 4.0 cm3
index of refraction :1.537 ± 0.02
surface tension :41.7 ± 3.0 dyne/cm
density :1.090 ± 0.06 g/cm3
polarizability :25.02 ± 0.5 10-24cm3
XlogP : 4.50
molecular weight : 220.2643400 (IUPAC)
formula :C13 H16 O3
NMR Predictor :Predict
 
 
export tariff code :2918.23.0000
fda reg :unspecified
Suppliers :
Advanced Biotech :cis-3-hexenyl salicylate
96% min. natural
Apple :cis-3-Hexenyl salicylate
AROMOR :(Z)-3-HEXEN-1-YL SALICYLATE
NATURE-IDENTICAL (KOSHER)
Odor:  SWEET, GREEN, BALSAMIC, TENACIOUS
Bedoukian Research :cis-3-HEXENYL SALICYLATE EXTRA
≥97.0% (cis), Kosher
Odor:  A floral (lily of the valley) green note
Used in a wide variety of perfume compositions.
Berje :cis-3-Hexenyl Salicylate
Charabot :hexenyl cis-3-salicylate
Citrus and Allied Essences :cis-3-Hexenyl Salicylate
Fontarome :C3-HEXENYL SALICYLATE
Odor:  Faintly green, woody balsamic, tenacious
IFF :Hexenyl Salicylate, cis-3
Odor:  Green, Floral, Balsamic
Apparently mild odored in the herbaceous/green family, but an excellent blending agent. Floral, sea.
Inoue :CIS-3-HEXENYL SALICYLATE
John D. Walsh :Cis-3-Hexenyl Salicylate
Moellhausen :cis-3-hexenyl salicylate
98% min. nature identical kosher
Odor:  herbaceous, curative, woody, skin
Flavor:  floreal, medicinal, ethereal
Penta :cis-3-hexenyl salicylate
SAFC Global® :cis-3-Hexenyl salicylate
≥97%, Kosher
Odor:  balsam; green
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		floral green metallic herbal balsam
Luebke, William tgsc, (1995)
odor sample from :Bedoukian Research, Inc.
substantivity :216  Hour(s)
properties :
appearence :colorless clear oily liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :1.05600 to 1.06400 @ 25.00 °C.
pounds per gallon - calc. : 8.787 to 8.854
specific gravity :1.05700 to 1.06500 @ 20.00 °C.
pounds per gallon - calc. : 8.806 to 8.872
refractive index :1.51800 to 1.52200 @ 20.00 °C.
boiling point : 145.00 °C. @ 5.00 mm Hg
boiling point : 271.00 °C. @ 760.00 mm Hg
vapor pressure :0.00100 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 4.36
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
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.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rat    5000.00  mg/kg
(Moreno, 1975o)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
FCTXAV  17,373,1979

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.13 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
maximum skin levels for fine fragrances :
  2.0200 %   and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).  (IFRA, 2002)
recommendation for (Z)-3-hexen-1-yl salicylate fragrance usage levels up to :
  12.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics :
  3.9611 %
dermal systemic exposure in cosmetic products :
 0.1009 mg/kg/day  (IFRA, 2002)
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
msds :msds
EPI System :view
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
[(Z)-hex-3-enyl] 2-hydroxybenzoate
(EINECS) number :265-745-8
chemidplus :065405778
EPA Substance Registry Services :65405-77-8
 
 
 
[(E)-hex-3-enyl] 2-hydroxybenzoate
(EINECS) number :268-844-4
chemidplus :068141220
EPA Substance Registry Services :68141-22-0
references :
 
[(Z)-hex-3-enyl] 2-hydroxybenzoate
fl. number :09.570
NIST Chemistry WebBook :3306718206
pubchem :10531843
 
[(E)-hex-3-enyl] 2-hydroxybenzoate
NIST Chemistry WebBook :208652321
pubchem :686958
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
RIFM :listed
FMA :listed
synonyms :
[(Z)-hex-3-enyl] 2-hydroxybenzoate
(Z)-3-hexen-1-yl 2-hydroxybenzoate
(Z)-3-hexen-1-yl salicylate
cis-3-hexen-1-yl salicylate
(Z)-3-hexenyl salicylate
cis-3-hexenyl salicylate
Similar Products:    note
 allyl salicylate
 amyl salicylate
isoamyl salicylate
 benzyl salicylate
 bornyl salicylate
 butyl salicylate
isobutyl salicylate
 cinnamyl salicylate
ortho-cresyl salicylate
para-cresyl salicylate
 cyclohexyl salicylate
 decyl salicylate
2-ethyl hexyl salicylate
 ethyl salicylate
 heptyl salicylate
 hexyl salicylate
 menthyl salicylate
homomenthyl salicylate
2-methyl butyl salicylate
 methyl salicylate
 octyl salicylate
 phenethyl salicylate
3-phenyl propyl salicylate
 phenyl salicylate
 prenyl salicylate
 propyl salicylate
isopropyl salicylate
soluble in :
 alcohol
insoluble in :
 water
stability :
 acid cleaner
 alcoholic lotion
 antiperspirant
 deo stick
 detergent
 fabric softener
 shampoo
 soap
potential blenders :    note
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 animal carbolactoneFR
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isobornyl acetateFL/FR
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isobutyl phenyl acetateFL/FR
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 clover nitrileFR
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 hexyl 2-methyl butyrateFL/FR
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 patchouli ethanoneFR
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 santallFR
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 spruce oilFL/FR
alpha-terpineolFL/FR
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gamma-undecalactoneFL/FR
10-undecen-1-alFL/FR
 watermelon ketoneFR
potential uses :
 agrumen
 algae
 animal
 apple crabapple
 artichoke
 ash mountain ash
 ash mountain ash blossom
 asparagus
 avocado
 balsam
 bark
 bayberry
 botanical
 boxwood
 boxwood blossom
 boxwoodberry
 carnation dianthus oeillet
 carrot seed
 cedar forest
 celery
 charlie
 cherry black cherry
 christmas blends
 chrysanthemum chrysantheme
 chypre
 clean
 clover trefle le'trefle incarnat
 colonia
 coronilla
 crabapple blossom
 cucumber
 cyclamen
 daffodil narcissus
 dillenia
 earth humus
 elder blossom
 elderberry
 fantasy blends
 fern fougere
 fig
 fir balsam
 fixer
 floral
 flouve
 foliage
 forest
 freesia
 fresh
 fungus
 galanga
 ginger white ginger
 gooseberry
 grass sweet grass
 green
 hay new mown hay foin coupe
 heather
 herbal
 hollyberry
 hyacinth jacinthe
 hydrangea
 iris blossom
 kewda
 kiwi
 kiwi blossom
 leaf green leaf
 leather
 lily
 lotus
 lychee soapberry
 magnolia
 mango blossom
 mate
 meadow
 melon
 moss
 muguet lily of the valley
 musk
 narcissus narcisse
 new car
 nut
 ocean sea
 orchid
 pansy
 peach blossom
 pear prickly pear
 peony
 phlox
 pine
 pomegranate
 poppy
 privet
 privet blossom
 rain
 redwood
 reseda mignonette
 rhubarb
 rose tea rose
 rose white rose
 rose wild rose
 starfruit
 stephanotis
 stock evening scented stock
 sweet pea pois de senteur
 tea
 tobacco tabac tabaco
 tuberose tubereuse
 tulip
 verbena verveine
 violet
 woody
 yew
natural occurrence in :    note
data pagewitch hazel leaf oil @ 0.01% S


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