thymol
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IUPAC name :5-methyl-2-propan-2-ylphenol
InChI :InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChIKey :MGSRCZKZVOBKFT-UHFFFAOYAS
SMILES :CC1=CC(=C(C=C1)C(C)C)O
cas number :89-83-8
(EINECS) number :201-944-8
eu annex :604-032-00-1
beilstein number :1907135
fema number :3066
coe number :174
jecfa number :709
fl. number :04.006
molar refractivity :47.14 ± 0.3 cm3
parachor :374.9 ± 4.0 cm3
index of refraction :1.523 ± 0.02
surface tension :34.9 ± 3.0 dyne/cm
density :0.974 ± 0.06 g/cm3
polarizability :18.68 ± 0.5 10-24cm3
XlogP : 3.20
molecular weight : 150.2175600 (IUPAC)
formula :C10 H14 O
BioActivity Analysis :29215297
NMR Predictor :Predict
 
 
export tariff code :2907.19.4000
fda reg :172.515
175.105
Suppliers :
Berje :Thymol Crystals
Berje :Thymol Crystals
Natural
Citrus and Allied Essences :thymol crystals
(natural)
Fleurchem :thymol
natural
Fleurchem :thymol
Mane :thymol crystals
NF
Moellhausen :thymol
99% min. nature identical kosher
Penta :thymol
crystals
Robertet :Thymol
naturel
Sigma-Aldrich-SAFC :Thymol
≥99%, FCC, Kosher
Odor:  fruity; woody; sweet; wine-like; earthy; coffee; spicy; minty; smoky
Symrise :Thymol cryst. PH
Symrise :Thymol cryst.
Symrise :Thymol dist.
Vigon :Thymol Crystals
Odor:  PHENOL-LIKE
organoleptics :
odor type :herbal
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :¹
at 1.00 % in dipropylene glycol.  		herbal thyme phenolic medicinal camphor
odor sample from :Sigma-Aldrich Inc.
substantivity :176  Hour(s)
properties :
appearence :white crystalline solid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
melting point : 49.00 to 51.00 °C. @ 760.00 mm Hg
boiling point : 231.00 to 232.00 °C. @ 760.00 mm Hg
boiling point : 143.00 to 144.00 °C. @ 50.00 mm Hg
congealing point :49.30 °C.
vapor pressure :0.00200 mm/Hg @ 25.00 °C.
flash point : 216.00  °F.  TCC  ( 102.22 °C. )
logP (o/w) : 3.28
shelf life : 36.00 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) :C N - Corrosive, Dangerous for the environment.
  R 22 - Harmful if swallowed.
R 34 - Causes burns.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
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 28 - After contact with skin, wash immediately with plenty of water.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) :
  Oral-Rat    980.00  mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Oral-Mouse    640.00  mg/kg
Osaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. Vol. 5, Pg. 111, 19

intravenous-Mouse    100.00  mg/kg
Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.

Intraperitoneal-Mouse    110.00  mg/kg
Quarterly Journal of Crude Drug Research. Vol. 19, Pg. 1, 1981.

Oral-Guineapig    880.00  mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Dermal Toxicity(LD50) :
  Subcutaneous-Mouse  243.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :51.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :160.00 (μg/capita/day)
 
recommendation for thymol usage levels up to :
  0.1000 % in the fragrance concentrate.
recommendation for thymol usage levels up to :
  100.0000 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...
msds :msds
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
AIDS Citations :Search
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
WISER :UN 3261
 
WGK Germany :2
 
 
 
 5-methyl-2-propan-2-ylphenol
(EINECS) number :201-944-8
RTECS :PX2275000 for 89-83-8
chemidplus :000089838
EPA Substance Registry Services :89-83-8
dtp/nci :11215
references :
 5-methyl-2-propan-2-ylphenol
fl. number :04.006
jecfa number :709
NIST Chemistry WebBook :3770888883
pubchem :150004
Cosmetics :
Cosmetic uses : denaturants
hair dyeing agents
masking agents
other :
reference : Luebke, William tgsc, (1983)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
Household Products : Search
synonyms :
para-cymen-3-ol
3-para-cymenol
alpha-cymophenol
3-hydroxy-para-cymene
5-methyl-2-isopropyl phenol
5-methyl-2-propan-2-ylphenol
5-methyl-2,1-methyl ethyl phenol
1-methyl-3-hydroxy-4-isopropyl benzene
3-methyl-6-isopropyl phenol
2-isopropyl-5-methyl phenol
6-isopropyl-meta-cresol
 thyme camphor
soluble in :
 alcohol
 paraffin oil
 water, 900 mg/L @ 25C
insoluble in :
 water
stability :
 non-discoloring in most media
(odor and/or flavor) blends with :
isoborneol
isobornyl acetate
isobornyl formate
 camphor oil
 cardamom seed oil
 chamomile oil morocco
 cubeb oleoresin
2,10-epoxypinane
 geranic oxide
 herbal dioxane
 herbal ethanone
 lavandin concrete
 lavender spike absolute
 marjoram oil sweet cuba
 marjoram oil sweet egypt
3-methyl cyclohexanone
1-methyl naphthalene
 origanum oil
 origanum oil turkey
 pinocarveol
 pulegone
 rosemary oil
 rosemary oil morocco
 seaweed absolute
 thioguaiacol
 thyme oil
 thyme oil white
 zingerone
(odor and/or flavor) used in :
 ajowan
 alpine bouquet
 bouquet
 florida soap
 herbal
 mint
 oregano
 peppermint
 pizza
 spice
 thyme
 windsor soap
 wintergreen
 yew
natural occurrence in :
data pageajowan seed oil turkey @ 61.31%
data pagearmoise oil morocco @ trace%
data pageartemisia variabilis flower oil italy @ 0.80%
bergamot plant wild
blackberry
data pageboldo leaf oil italy @ 0.07%
data pageboldus leaf oil chile @ 0.03%
data pagecarrot seed oil spain @ trace-0.35%
data pagecascarilla bark oil @ trace%
celery seed oil
data pagecistus oil @ 0.2%
data pageclary sage oil greece @ trace%
data pagecrithmum maritimum l. oil turkey @ <0.10%
data pagecroton cajucara benth. leaf oil brazil @ 0.10%
data pagecroton flavens l. (welensali) leaf oil curacao @ trace%
dill herb
data pagedill weed oil cuba @ 0.16%
data pagedill weed oil reunion @ trace%
data pageeucalyptus camaldulensis dehn. leaf oil jerusalem @ 0.40%
data pageeucalyptus delegatensis r. baker leaf oil ethiopia @ 0.40%
data pageeucalyptus globulus bud oil @ 0.14%
data pageeucalyptus globulus fruit oil @ 0.28%
data pageeucalyptus globulus oil rwanda @ trace%
data pagefeatherfew leaf oil @ trace%
data pagefir needle oil canada @ 0.00-2.89%
data pagegeranium rose-scented oil (pelargonium spp.) cuba @ 0.10%
grapefruit
data pageguava leaf oil cuba @ 0.10%
data pagehelichrysum arenarium (l.) moench oil hungary @ 0.60%
data pagelaurel leaf oil turkey @ trace%
data pagelavender oil france @ trace%
data pagelemon verbena oil morocco @ 0.3%
licorice
data pagelime oil expressed florida @ trace%
data pagelippia aff. gracillis h.b.k. leaf oil brazil @ 8.00%
data pagemandarin oil avana @ 0.11%
data pagemandarin oil italy @ trace%
data pagemangrove bark red oil cuba @ 0.70%
data pagemarjoram oil spain @ trace%
data pagemarjoram oil sweet cuba @ 11.55%
data pagemarjoram oil sweet cyprus @ 0.00-0.10%
data pagemarjoram oil sweet morocco @ 0.56%
data pagemarjoram oil sweet turkey @ 0.48-1.53%
data pagemarjoram pot oil turkey @ 0.17-39.81%
data pagemikan peel oil @ trace%
data pagenepeta betonicifolia c.a. meyer oil turkey @ 1.20%
data pageorange peel oil bitter china @ 0.12%
data pageoregano oil mexico @ 46.30%
data pageoriganum oil greece @ 0.25%
data pageosmanthus absolute @ 0.23%
data pageparsley leaf oil cuba @ 0.02%
data pagepennyroyal oil cuba @ 3.03%
data pagepeucedanum petiolare (dc) boiss oil iran @ 0.10%
data pagepimenta leaf oil @ 1.00%
data pageplectranthus glandulosus hook f. leaf oil cameroon @ 0.40%
data pageprangos uechtritzii boiss. et hausskn. fruit oil turkey @ 3.50%
data pagerosemary oil CO2 extract @ 0.69%
data pagerosemary oil france @ 0.00-0.18%
data pagerosemary oil turkey @ 0.90%
data pagesage oil dalmatian @ 0.20%
data pagesage oil england @ 0.20%
data pagesalvia atropatana bunge oil iran @ 0.40%
data pagesatureja khuzistanica jamzad oil iran @ trace%
data pagesavory oil summer @ 0.12-0.14%
data pagesavory oil winter @ 0.30%
data pagesavory oleoresin winter @ 0.30%
data pagetansy oil marocco @ 1.20%
thyme
data pagethyme absolute @ 43.10%
data pagethyme oil portuguese @ 0.2%
data pagethyme oil red CO2 extract @ 36.59%
data pagethyme oil red CO2 extract spain @ 13.2%
data pagethyme oil red india @ 60.1%
data pagethyme oil red spain @ 16.55-38.24%
data pagethyme oil spain @ 34.18%
data pagethyme oil spain @ 71.84%
data pagethyme oil wild or creeping canada @ 3.50%
data pagethyme oil wild or creeping pakistan @ 42.63%
data pagethymus richardii pers. subsp. nitidus (guss.) jalas oil italy @ 1.30%
data pagevalerian root oil @ 0.1%
data pagewormseed oil america @ 0.02%
data pagewormseed oil spain @ 1.0%
data pagewormwood oil annus france @ 0.00-0.83%
data pageyarrow oil greece @ 0.10%
data pageyuzu peel oil c.p. @ 0.12-0.21%
data pageyuzu peel oil CO2 extract @ 0.24-1.10%


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