(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
 
 
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
(EINECS) number :205-776-6
cas number :150-86-7
% from :65.00%
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
 
 
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
 
 
export tariff code :2905.22.5050
fda reg :unspecified
 
Suppliers :
Sigma-Aldrich-SAFC :Phytol
≥97%
organoleptics :
odor type :floral
odor strength :low
odor description :¹ :
at 100.00 %.  		mild light floral balsam green jasmin
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
logp : 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) : Xi - Irritant
Oral Toxicity(LD50) : Oral-Rat    >5.00  gm/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
flash point ( Deg. F. ) :> 230.00  °F.  TCC  ( > 110.00 °C. )
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).
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
 
 
 3,7,11,15-tetramethylhexadec-2-en-1-ol
RTECS :TJ3490000 for 7541-49-3
chemidplus :7541-49-3
EPA Substance Registry Services :7541-49-3
NLM Chemical Carcinogenesis Research Information System :7541-49-3
NLM Developmental and Reproductive Toxicity :7541-49-3
NLM Env. Mutagen Info. Center :7541-49-3
NLM GENetic TOXicology :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
NLM Chemical Carcinogenesis Research Information System :150-86-7
NLM Developmental and Reproductive Toxicity :150-86-7
NLM Env. Mutagen Info. Center :150-86-7
NLM GENetic TOXicology :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
pubchem :46222750
 (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
jecfa number :1832
fl. number :02.204
pubchem :152198
 (Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
pubchem :10547491
NIST Chemistry WebBook :1879221107
reference : Luebke, William tgsc, (2002)¹
other :
 C of A
synonyms :
(Z,E)-phytol
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
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
 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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