alpha-phellandrene
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IUPAC name :2-methyl-5-propan-2-ylcyclohexa-1,3-diene
InChI :InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
InChIKey :OGLDWXZKYODSOB-UHFFFAOYAN
SMILES :CC1=CCC(C=C1)C(C)C
cas number :99-83-2
(EINECS) number :202-792-5
beilstein number :1280394
fema number :2856
coe number :2117
jecfa number :1328
fl. number :01.006
molar refractivity :45.44 ± 0.3 cm3
parachor :368.3 ± 6.0 cm3
index of refraction :1.469 ± 0.02
surface tension :25.9 ± 3.0 dyne/cm
density :0.835 ± 0.06 g/cm3
polarizability :18.01 ± 0.5 10-24cm3
XlogP : 4.40
molecular weight : 136.2340400 (IUPAC)
formula :C10 H16
BioActivity Analysis :68576
NMR Predictor :Predict
 
 
export tariff code :2902.19.1000
fda reg :172.515
Suppliers :
Berje :alpha-Phellandrene
Fleurchem :alpha-phellandrene
natural
Penta :alpha-phellandrene
FCC
Penta :alpha-phellandrene
natural
Polarome :PHELLANDRENE
Sigma-Aldrich-SAFC :a-Phellandrene
FCC, Kosher
Odor:  herbaceous; minty
Takasago :alpha-Phellandrene
≥85%
Odor:  Pleasant, fresh-citrusy and peppery-woody odor with a discretely minty note.
organoleptics :
odor type :terpenic
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in dipropylene glycol.  		citrus herbal terpene green woody peppery
odor sample from :Berje Inc.
substantivity :4  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.83500 to 0.86500 @ 25.00 °C.
pounds per gallon - calc. : 6.948 to 7.198
refractive index :1.47100 to 1.47700 @ 20.00 °C.
optical rotation :-80.00 to -120.00
boiling point : 175.00 to 176.00 °C. @ 760.00 mm Hg
boiling point : 93.00 to 94.00 °C. @ 50.00 mm Hg
vapor pressure :1.40000 mm/Hg @ 25.00 °C.
flash point : 117.00  °F.  TCC  ( 47.22 °C. )
logP (o/w) : 4.62
safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 22 - Harmful if swallowed.
R 36/38 - Irritating to skin and eyes.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
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 : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat   [sex: M,F]  >5700.00  mg/kg
(Moreno, 1972k)

Oral-Rat   [sex: M,F]  1.87  ml/kg
(Brownlee, 1940)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :79.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :410.00 (μg/capita/day)
Structure Class :I
 
recommendation for alpha-phellandrene usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for alpha-phellandrene usage levels up to :
  130.0000 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
NLM Hazardous Substances Data Bank :search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2319
 
WGK Germany :3
 
 
 
 2-methyl-5-propan-2-ylcyclohexa-1,3-diene
(EINECS) number :202-792-5
RTECS :OS8080000 for 99-83-2
chemidplus :000099832
EPA Substance Registry Services :99-83-2
dtp/nci :1842
references :
 2-methyl-5-propan-2-ylcyclohexa-1,3-diene
fl. number :01.006
jecfa number :1328
NIST Chemistry WebBook :1140704897
pubchem :150531
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1985)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 dihydro-para-cymene
alpha-fellandrene
para-mentha-1,5-diene
 menthadiene
1-methyl-4-isopropyl-1,5-cyclohexadiene
(-)-2-methyl-5-(1-methyl ethyl)-1,3-cyclohexadiene
2-methyl-5-isopropyl-1,3-cyclohexadiene
2-methyl-5-propan-2-ylcyclohexa-1,3-diene
4-isopropyl-1-methyl-1,5-cyclohexadiene
5-isopropyl-2-methyl-1,3-cyclohexadiene
1-isopropyl-4-methyl-2,4-cyclohexadiene
soluble in :
 alcohol
 water, 2.86 mg/L @ 25C
insoluble in :
 water
stability :
 alcoholic fine fragrance, good
 antiperspirant, good
 fabric softener, good
 hypochlorite bleach, poor
 liquid detergent, good
 perborate powder detergent, fair
 soap, good
 toiletry application, good
(odor and/or flavor) blends with :
 allspice oil
 allyl amyl glycolate
 ambrette seed oil
isoamyl salicylate
 amyris wood oil
 angelica root oil
para-anisaldehyde
 anise seed oil
para-anisyl alcohol
 armoise oil
 bay leaf oil
 benzoin resinoid
 benzyl cinnamate
 benzyl salicylate
 bois de rose oil
isobornyl acetate
laevo-bornyl acetate
isobutyl cinnamate
isobutyl salicylate
 camphor oil
 cangerana root bark oil
 caraway seed oil
 cassia bark oil
 cedarleaf oil
 cedarwood oils
 cedrela wood oil
 chamomile oil
 cinnamyl alcohol
 cistus oil
 citrus oils
 clary sage oil
 clove bud oil
 clover nitrile
 coriander seed oil
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
 cypress oil
 decanal
 decanol
 decyl acetate
 dihydromyrcenol
 dimethyl benzyl carbinyl acetate
 dodecanal
 dodecanol
 ethyl cinnamate
 ethyl laurate
 ethyl vanillin
 eugenol
 fennel seed oil
 fir balsam absolute
 floral pyranol
 flouve absolute
 frankincense oil
 galanga root oil
 galbanum oil
 geranium oil
 green acetate
 guaiacwood oil
 hay absolute
 heliotropin
 heliotropyl acetone
 heliotropyl diethyl acetal
(Z)-3-hexen-1-ol
(Z)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl salicylate
(Z)-3-hexen-1-yl tiglate
alpha-hexyl cinnamaldehyde
 hexyl tiglate
 hyacinth ether
 ionones
2,4-ivy carbaldehyde
 juniper berry oil
 labdanum resinoid
 laurel leaf oil
 lavandin oil
 lavender absolute
 leaf acetal
 leerall
 linalool
laevo-linalool
 linalool oxide
 linalyl acetate
 machilus oil
 marine pyridine
 methyl benzoate
 methyl cedryl ketone
 methyl cinnamate
 methyl dihydrojasmonate
 methyl isoeugenol
2-methyl undecanal
 mimosa absolute
 myrtle oil
 nonanal
 nopyl acetate
 oakmoss absolute
 ocean propanal
 origanum oil
 orris pyridine
 patchouli ethanone
 patchouli oil
 pennyroyal oil
 pepper oil black
 phenethyl acetate
 phenethyl alcohol
 phenyl acetaldehyde dimethyl acetal
3-phenyl propyl alcohol
 raspberry ketone
 rosemary oil
 sage oil
 santall
 spike lavender oil
 spruce oil
 strawberry glycidate 1
alpha-terpineol
alpha-terpinyl acetate
 tetrahydrolinalool
 tonka bean absolute
 treemoss absolute
10-undecen-1-al
10-undecen-1-yl acetate
 vanilla absolute
 vanillyl acetate
 verymoss
 vetiver oil
 woody acetate
 woody amylene
 woody propanol
(odor and/or flavor) used in :
 angelica
 anise
 balsam
 carrot
 cinnamon
 citrus
 fennel
 geranium
 herbal
 mace
 nutmeg
 orange blossom fleur d'oranger
 peach
 pepper
 pine
 sassafras
 spice
 tropical
 woody
natural occurrence in :
data pageachillea tenuifolia lam. flower oil iran @ 1.70%
data pageamomum testaceum ridl. fruit oil malaysia @ 0.40%
data pageangelica root oil @ 2.02%
data pageangelica seed oil @ 2.00%
data pageangelica seed oil CO2 extract @ 0.50%
data pageanise seed oil star china @ 0.39%
data pageartemisia vestita wall. flower oil @ 15.60%
data pageartemisia vestita wall. leaf oil @ 17.40%
data pagebasil flower oil sweet @ 0.03%
data pagebasil leaf oil sweet (ocimum basilicum) @ 0.08%
data pagebasil oil var. glabratum turkey @ trace%
data pagebay leaf oil @ 0.07-0.45%
data pagebay leaf oil anise @ 0.3%
data pagebay leaf oil lemon @ 0.2%
data pagebergamot oil @ 0.016-0.056%
data pageblood orange oil (citrus sinensis l. var. sanguinello) italy @ 0.073%
data pageblood orange oil (citrus sinensis l. var. tarocco) italy @ 0.075%
data pageblood orange oil italy @ 0.060%
data pageboldo leaf oil italy @ 0.04%
data pagecabocla flower oil brazil @ 5.80%
data pagecajuput oil @ 0.5%
data pagecajuput oil vietnam @ 0.5%
data pagecalamus root oil mongolia @ 0.20%
data pagecananga fruit oil @ 0.2%
carrot
data pagecarrot seed oil spain @ trace-0.02%
data pagecascarilla bark oil @ 0.13%
data pagecassis bud oil @ trace-1.58%
data pagecelery seed oil egypt @ 0.10%
data pagecinnamomum fragrans baillon leaf oil madagascar @ 0.20%
data pagecinnamomum fragrans baillon leaf oil madagascar @ 23.40%
data pagecinnamon fruit oil india @ 0.1-0.7%
data pagecinnamon leaf oil ceylon @ 0.23%
data pagecitronella oil ceylon @ 0.12%
data pageclary sage oil sardinia @ 0.60%
data pagecornmint oil india @ 0.02%
data pagecroton flavens l. (welensali) leaf oil curacao @ 1.50%
data pagecubeb oil @ 0.58%
data pagecumin seed oil egypt @ 0.63%
data pagecumin seed oil turkey @ 0.2%
data pagecurry fruit oil india @ 2.70%
data pagecurry leaf oil india @ 6.10%
data pagecypress cone oil egypt @ trace%
data pagedill weed oil cuba @ 24.88%
data pagedill weed oil reunion @ 56.50%
data pageechinophora cinerea oil iran @ 61.40%
elemi
data pageelemi oil @ 4.30%
eucalyptus
data pageeucalyptus camaldulensis dehn. leaf oil jerusalem @ 0.40%
data pageeucalyptus camaldulensis dehnh. leaf oil ethiopia @ 7.70%
data pageeucalyptus deaneti maiden leaf oil ethiopia @ 5.60%
data pageeucalyptus delegatensis r. baker leaf oil ethiopia @ 0.40%
data pageeucalyptus globulus bud oil @ 0.01%
data pageeucalyptus globulus fruit oil @ 2.11%
data pageeucalyptus globulus oil burundia @ 0.10%
data pageeucalyptus globulus oil pakistan @ 0.60%
data pageeucalyptus globulus oil rwanda @ 0.01%
data pageeucalyptus nitens (deane et maiden) maiden leaf oil ethiopia @ 2.50%
data pageeucalyptus saligna smith leaf oil ethiopia @ 5.00%
data pageeucalyptus tereticornis smith leaf oil ethiopia @ 3.80%
data pageeucalyptus urophylla s.t. blake leaf oil ethiopia @ 0.60%
fennel
data pagefennel absolute sweet @ trace%
data pagefennel flower oil bitter lithuania @ 6.15%
data pagefennel seed oil bitter lithuania @ 4.10%
data pagefennel seed oil sweet @ trace%
data pagefeverfew leaf oil belgium @ 0.6%
data pagefir needle oil canada @ 0.03-0.19%
data pagefir needle oil siberia @ 0.12%
data pagefoeniculum vulgare piperitum oil @ 0.40%
data pagegeranium oil rwanda @ 0.05%
data pagegeranium stem oil india @ 0.09%
ginger
data pageginger root oil brazil @ 0.60%
data pagegrapefruit oil c.p. @ 0.05%
data pagegrapefruit oil c.p. @ 0.07%
data pagegrapefruit oil c.p. italy @ 0.08%
data pagegrapefruit oil c.p. russia @ 0.06%
data pagegrapefruit oil c.p. russia @ 0.06%
data pagegrapefruit oil c.p. russia @ 0.08%
data pagegrapefruit oil c.p. russia @ 0.08%
data pageho leaf oil @ 0.05%
data pagehypericum dogonbadanicum assadi oil iran @ trace%
data pagejuniper branch oil @ 0.30%
data pagejuniper needle oil @ 1.30%
data pagekewda oil @ 0.6-0.08%
data pagelaurel bark oil @ 0.2%
data pagelaurel leaf oil @ 0.5%
data pagelaurel leaf oil turkey @ 0.20%
data pagelaurel stem oil @ 0.1%
data pagelaurel wood oil @ 0.1%
data pagelavandin oil abrialis @ 0.07%
data pagelavandin oil grosso @ 0.07%
data pagelavender oil spike france @ trace%
data pagelayana oil kenya @ trace%
lemon
data pagelemon oil california @ 0.04%
data pagelemon oil expressed italy @ 0.04%
data pagelemon verbena oil morocco @ trace%
data pagelemongrass oil @ 0.05%
data pagelemongrass oil @ 0.27%
data pagelemongrass oil egypt @ 0.05%
data pagelime oil distilled mexico @ 0.46%
data pagelime oil distilled peru @ 0.44%
data pagelime oil expressed florida @ trace%
data pagelovage flower oil @ 3.14%
data pagelovage leaf oil @ 2.37%
data pagelovage root oil @ 0.24%
data pagelovage seed oil @ 11.91%
data pagemace oil CO2 extract @ 0.40%
data pagemace oil east india @ 3.17%
data pagemandarin oil avana @ 0.06%
data pagemandarin oil italy @ 0.48%
data pagemandarin oil uruguay @ 0.03-0.04%
data pagemarjoram oil sweet cuba @ 0.11%
data pagemarjoram oil sweet egypt @ 4.84%
data pagemarjoram oil sweet iran @ 0.20%
data pagemarjoram oil sweet morocco @ 0.53%
data pagemarjoram pot oil turkey @ 0.00-0.01%
data pagemastic fruit oil @ 0.06%
data pagemastic leaf oil @ trace%
data pagemastic oil @ 0.13%
melaleuca
nutmeg
data pagenutmeg extract co2 west indian @ 0.30%
data pagenutmeg oil hydrodistilled india @ 0.7%
data pagenutmeg oil india @ 0.67%
data pageorange oil c.p. brazil @ trace%
orange peel oil
data pageorange peel oil bitter brazil @ trace%
data pageorange peel oil bitter italy @ 0.02%
data pageorange peel oil sweet c.p. blond italy @ 0.045%
data pageorange peel oil sweet c.p. blond italy @ 0.049%
data pageorange peel oil sweet c.p. blond italy @ 0.058%
data pageorange peel oil sweet c.p. blond italy @ 0.073%
data pageorange peel oil sweet c.p. blond italy @ 0.091%
data pageorange peel oil sweet c.p. florida @ 0.05%
data pageorange peel oil sweet c.p. valencia @ 0.05%
data pageoregano oil mexico @ 0.56%
data pageoriganum oil greece @ 0.08%
data pageparsley leaf oil @ 0.39%
data pageparsley leaf oil cuba @ 0.09%
data pageparsley leaf oil egypt @ 1.46%
data pageparsley seed oil @ 0.28%
data pagepennyroyal oil uruguay @ trace%
pepper
data pagepepper tree berry oil @ 17.34%
data pagepepper tree leaf oil @ 30.24%
data pagepetitgrain combava oil @ trace%
data pagepetitgrain mandarin oil @ 0.01%
data pagephoebe oil brazil @ 0.08%
data pagepimenta leaf oil @ 1.12%
data pagepinus sylvestris l. needle oil estonia @ 0.20%
data pageplectranthus glandulosus hook f. leaf oil cameroon @ 0.70%
data pageprangos uechtritzii boiss. et hausskn. fruit oil turkey @ 6.30%
data pageprangos uloptera dc. oil iran @ 1.80%
data pageprotium heptaphyllum (aubl.) march resin oil brazil @ 16.70%
data pagepteronia oil @ 0.40%
ridolfia segetum
data pagerosemary oil corsica @ 1.30%
data pagerosemary oil egypt @ 0.46%
data pagerosemary oil spain @ 3.2%
data pagerosemary oil turkey @ 0.38%
data pagesage oil albania @ 1.00%
data pagesage oil cuba @ 1.16%
data pagesage oil reunion @ 0.80%
data pagesage oil spain @ 0.0-0.2%
data pagesage oil spain @ 0.10%
data pagesatureja khuzistanica jamzad oil iran @ 0.10%
data pagesatureja viminea l. oil costa rica @ trace%
data pagesavin oil @ 0.20%
data pagesideritis syriaca l. oil bulgaria @ 1.00%
data pagesugandha kokila berry oil @ 1.50%
data pagetagete flower oil rwanda @ trace%
data pagetagete oil rwanda @ 0.07%
data pagetagete oil turkey @ 0.09%
data pagetangerine oil america @ trace%
data pagetansy oil canada @ 0.10%
data pagetansy oil marocco @ 2.60%
data pagethyme absolute @ trace%
data pagethyme oil red CO2 extract @ 0.09%
data pagethyme oil red india @ 0.2%
data pagethyme oil red spain @ 0.15-0.19%
data pagethyme oil wild or creeping pakistan @ 0.88%
data pagetrachyspermum roxburghianum benth. ex. kurz. seed oil india @ 0.20%
data pagewormseed oil america @ 0.01%
data pagewormseed oil spain @ 0.01%
data pagewormwood oil america @ 0.35%
data pagewormwood oil annus france @ 0.00-trace%
data pagewormwood oil italy @ trace%
data pageyarrow leaf oil @ trace%
data pageyarrow oil @ 0.50%
data pageyarrow oil greece @ trace%
data pageyuzu leaf oil @ 0.27-0.36%
data pagezanthoxylum bracchyacanthum l. leaf oil australia @ trace%



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