(Z,E)-phytol
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IUPAC name :3,7,11,15-tetramethylhexadec-2-en-1-ol
InChI :InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3
InChIKey :BOTWFXYSPFMFNR-UHFFFAOYAU
SMILES :CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
cas number :7541-49-3
beilstein number :1726098
fema number :4196
molar refractivity :96.01 ± 0.3 cm3
parachor :820.1 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :29.8 ± 3.0 dyne/cm
density :0.845 ± 0.06 g/cm3
polarizability :38.06 ± 0.5 10-24cm3
XlogP : 7.00
molecular weight : 296.5310000
formula :C20 H40 O
NMR Predictor :Predict
 
 
IUPAC name :(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
InChI :InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
InChIKey :BOTWFXYSPFMFNR-PYDDKJGSBV
SMILES :CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/CO)/C
cas number :150-86-7
% from :65.00%
(EINECS) number :205-776-6
beilstein number :1726098
fema number :4196
coe number :10302
jecfa number :1832
fl. number :02.204
molar refractivity :96.01 ± 0.3 cm3
parachor :820.1 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :29.8 ± 3.0 dyne/cm
density :0.845 ± 0.06 g/cm3
polarizability :38.06 ± 0.5 10-24cm3
XlogP : 7.00
molecular weight : 296.5310000
formula :C20 H40 O
NMR Predictor :Predict
 
 
IUPAC name :(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
InChI :InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-/t18-,19-/m1/s1
InChIKey :BOTWFXYSPFMFNR-QYLFUYDXBB
SMILES :CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C\CO)/C
cas number :7541-49-3  (Z)
% from :34.00%
molar refractivity :96.01 ± 0.3 cm3
parachor :820.1 ± 4.0 cm3
index of refraction :1.459 ± 0.02
surface tension :29.8 ± 3.0 dyne/cm
density :0.845 ± 0.06 g/cm3
polarizability :38.06 ± 0.5 10-24cm3
XlogP : 7.00
molecular weight : 296.5310000
formula :C20 H40 O
NMR Predictor :Predict
 
 
export tariff code :2905.22.5050
fda reg :unspecified
Suppliers :
BASF :Phytol
≥ 95% (cis + trans Isomer, CGC)
Odor:  Floral, balsamic
Penta :phytol
Penta :phytol
natural
Sigma-Aldrich-SAFC :Phytol
≥97%
Odor:  balsam; floral
organoleptics :
odor type :floral
odor strength :low
odor description :¹
at 100.00 %.  		mild light floral balsam green jasmin
odor sample from :Sigma-Aldrich Inc.
substantivity :168  Hour(s)
properties :
appearence :colorless to pale yellow clear oily liquid
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.84900 to 0.85300 @ 25.00 °C.
pounds per gallon - calc. : 7.065 to 7.098
refractive index :1.46200 to 1.46600 @ 20.00 °C.
boiling point : 202.00 to 204.00 °C. @ 10.00 mm Hg
boiling point : 130.00 to 135.00 °C. @ 1.00 mm Hg
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 8.32
shelf life : 12.00 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

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for (Z,E)-phytol usage levels up to :
  10.0000 % in the fragrance concentrate.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 22
 average usual ppmaverage maximum ppm
baked goods : 10.0000050.00000
beverages(nonalcoholic) : 5.0000025.00000
beverages(alcoholic) : --
breakfast cereal : 5.0000025.00000
cheese : 7.0000035.00000
chewing gum : --
condiments / relishes : 5.0000025.00000
confectionery froastings : 10.0000050.00000
egg products : --
fats / oils : 5.0000025.00000
fish products : 2.0000010.00000
frozen dairy : 7.0000035.00000
fruit ices : 10.0000050.00000
gelatins / puddings : 5.0000025.00000
granulated sugar : --
gravies : 20.00000100.00000
hard candy : --
imitation dairy : 7.0000035.00000
instant coffee / tea : --
jams / jellies : 5.0000025.00000
meat products : 2.0000010.00000
milk products : 7.0000035.00000
nut products : --
other grains : 5.0000025.00000
poultry : 2.0000010.00000
processed fruits : 7.0000035.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 5.0000025.00000
snack foods : 10.0000050.00000
soft candy : --
soups : 5.0000025.00000
sugar substitutes : --
sweet sauces : 5.0000025.00000
safety references :
msds :msds
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 3,7,11,15-tetramethylhexadec-2-en-1-ol
RTECS :TJ3490000 for 7541-49-3
chemidplus :007541493
EPA Substance Registry Services :7541-49-3
 
 
 (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
(EINECS) number :205-776-6
RTECS :TJ3490000 for 150-86-7
chemidplus :000150867
EPA Substance Registry Services :150-86-7
 (Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
references :
 3,7,11,15-tetramethylhexadec-2-en-1-ol
NIST Chemistry WebBook :7541493
pubchem :46222750
 (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
fl. number :02.204
jecfa number :1832
pubchem :152198
 (Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
NIST Chemistry WebBook :1879221107
pubchem :10547491
Cosmetics :
Cosmetic uses : emollients
masking agents
perfuming agents
other :
reference : Luebke, William tgsc, (2002)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
Household Products : Search
synonyms :
cis,trans-phytol
(7R,11R)-3,7,11,15-tetramethyl hexadec-2-en-1-ol
 tetramethyl-2-hexadecen-1-ol
(Z,E)-3,7,11,15-tetramethyl-2-hexadecen-1-ol
cis,trans-3,7,11,15-tetramethyl-2-hexadecen-1-ol
3,7,11,15-tetramethylhexadec-2-en-1-ol
soluble in :
 alcohol
 dipropylene glycol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) blends with :
 amyl isoeugenol
 benzyl cinnamate
alpha-butyl cinnamaldehyde
 cinnamyl cinnamate
 dihydroisojasmonate
 dimethyl benzyl carbinyl acetate
 eucalyptus citriodora oil
(Z)-3-hexen-1-yl cinnamate
alpha-hexyl cinnamaldehyde
alpha-methyl cinnamic alcohol
 methyl dihydrojasmonate
 phenethyl salicylate
 privet dioxane
 styrene
 valerian absolute
 waxy lactone
(odor and/or flavor) used in :
 balsam
 emollients
 floral
 flower
 herbal
 jasmin
 moss
 rose
 tea
natural occurrence in :
data pagebetel leaf oil @ 0.76%
data pagecalamus leaf oil @ 0.11%
data pagechampaca concrete @ 0.30%
data pagecoriander leaf oil @ 2.79-3.46%
data pagecrithmum maritimum l. oil turkey @ <0.10%
data pageguava leaf oil cuba @ trace%
data pagejasmin absolute concrete egypt @ 13.38%
data pagejasmin absolute concrete india @ 7.80-13.25%
data pagejasmin sambac absolute egypt @ 0.34%
data pagemangrove bark red oil cuba @ 2.20%
data pagenepeta betonicifolia c.a. meyer oil turkey @ 1.40%
data pagepetitgrain combava oil @ trace%
data pagepetitgrain mandarin oil @ 0.74%
data pageplectranthus glandulosus hook f. leaf oil cameroon @ trace%
data pagerue oil china @ 0.86%
data pagezanthoxylum bracchyacanthum l. leaf oil australia @ 1.70%


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