EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes

2,5-cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-

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CAS Number: 490-91-5Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:207-721-1
Nikkaji Web:J6.047J
Beilstein Number:1939047
XlogP3:2.00 (est)
Molecular Weight:164.20404000
Formula:C10 H12 O2
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
Physical Properties:
Appearance:white to tan crystalline powder (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: 45.00 to 47.00 °C. @ 760.00 mm Hg
Boiling Point: 230.00 to 232.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.060000 mmHg @ 25.00 °C. (est)
Flash Point: 219.00 °F. TCC ( 103.89 °C. )
logP (o/w): 2.200
Soluble in:
 water, 865.3 mg/L @ 25 °C (est)
Insoluble in:
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
BOC Sciences
For experimental / research use only.
Frinton Laboratories
For experimental / research use only.
Glentham Life Sciences
Santa Cruz Biotechnology
For experimental / research use only.
Thymoquinone ≥98%
Sigma-Aldrich: Aldrich
For experimental / research use only.
Thymoquinone 99%
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 01/02 - Keep locked up and 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
intraperitoneal-rat LD50 10 mg/kg
Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 1227, 1965.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
Safety in Use Information:
natural substances and extractives
Recommendation for thymoquinone usage levels up to:
 not for fragrance use.
Recommendation for thymoquinone flavor usage levels up to:
 not for flavor use.
Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):490-91-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10281
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
RTECS:GU5330000 for cas# 490-91-5
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):10281
Pubchem (sid):134976466
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
HMDB (The Human Metabolome Database):HMDB34732
Export Tariff Code:2914.69.5000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
None Found
Occurrence (nature, food, other):note
Search PMC Picture
 cumin black cumin seed
Search Trop Picture
 savory winter savory plant
Search Trop Picture
 thyme oil red spain @ trace%
Data GC Search Trop Picture
2,5-cyclohexadiene-1,4-dione, 2-methyl-5- (1-methylethyl)-
2,5-cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
2,5-cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-
p-mentha-3,6-diene-2,5-dione (8CI)
2-methyl-5-(1-methyl ethyl)-2,5-cyclohexadiene-1,4-dione


PubMed:Volatile compounds of black cumin seeds (Nigella sativa L.) from microwave-heating and conventional roasting.
PubMed:Potential of spice-derived phytochemicals for cancer prevention.
PubMed:Thermodynamic analysis of thymoquinone binding to human serum albumin.
PubMed:The effect of air-drying on glycosidically bound volatiles from seasonally collected origano (Origanum vulgare ssp. hirtum) from Croatia.
PubMed:Antioxidant activity of Nigella sativa essential oil.
PubMed:Inactivation of Cronobacter sakazakii in reconstituted infant formula by combination of thymoquinone and mild heat.
PubMed:Health-promoting value and food applications of black cumin essential oil: an overview.
PubMed:Black Cumin (Nigella sativa) and Its Active Constituent, Thymoquinone: An Overview on the Analgesic and Anti-inflammatory Effects.
PubMed:Immunomodulatory and cytotoxic effects of Nigella sativa and thymoquinone on rat splenocytes.
PubMed:Thymoquinone ameliorates testicular tissue inflammation induced by chronic administration of oral sodium nitrite.
PubMed:The effect of thymoquinone treatment on the combined renal and pulmonary toxicity of cisplatin and diesel exhaust particles.
PubMed:Neuroprotective effect of thymoquinone in acrylamide-induced neurotoxicity in Wistar rats.
PubMed:Cardio-protective and anti-cancer therapeutic potential of Nigella sativa.
PubMed:Thymoquinone induces caspase-independent, autophagic cell death in CPT-11-resistant lovo colon cancer via mitochondrial dysfunction and activation of JNK and p38.
PubMed:Identification of indole-3-carboxylic acids as non-ATP-competitive Polo-like kinase 1 (Plk1) inhibitors.
PubMed:Protective effect of thymoquinone against high-fructose diet-induced metabolic syndrome in rats.
PubMed:Thymoquinone induces cell death in human squamous carcinoma cells via caspase activation-dependent apoptosis and LC3-II activation-dependent autophagy.
PubMed:Therapeutic Implications of Black Seed and Its Constituent Thymoquinone in the Prevention of Cancer through Inactivation and Activation of Molecular Pathways.
PubMed:Stable isotope dilution gas chromatography-mass spectrometry for quantification of thymoquinone in black cumin seed oil.
PubMed:Thymoquinone vapor significantly affects the results of Staphylococcus aureus sensitivity tests using the standard broth microdilution method.
PubMed:Thymoquinone induces heme oxygenase-1 expression in HaCaT cells via Nrf2/ARE activation: Akt and AMPK╬▒ as upstream targets.
PubMed:Study on the potential toxicity of a thymoquinone-rich fraction nanoemulsion in Sprague Dawley rats.
PubMed:A review on therapeutic potential of Nigella sativa: A miracle herb.
PubMed:Isolation of volatiles from Nigella sativa seeds using microwave-assisted extraction: effect of whole extracts on canine and murine CYP1A.
PubMed:Hypolipidemic and antioxidant activities of thymoquinone and limonene in atherogenic suspension fed rats.
PubMed:Nigella sativa (black cumin) seed extract alleviates symptoms of allergic diarrhea in mice, involving opioid receptors.
PubMed:Volatile compounds of black cumin seeds (Nigella sativa L.) from microwave-heating and conventional roasting.
PubMed:Mitigation of obesity-promoted diseases by Nigella sativa and thymoquinone.
PubMed:Regulation of renal organic anion and cation transporters by thymoquinone in cisplatin induced kidney injury.
PubMed:Selective extraction of oxygenated compounds from oregano with sub-critical water.
PubMed:Inhibition of the formation of advanced glycation end products by thymoquinone.
PubMed:In vitro antifungal effect of black cumin seed quinones against dairy spoilage yeasts at different acidity levels.
PubMed:Chemical composition of Nigella sativa L. seed extracts obtained by supercritical carbon dioxide.
PubMed:Nigella sativa: reduces the risk of various maladies.
PubMed:Thymoquinone supplementation reverses acetaminophen-induced oxidative stress, nitric oxide production and energy decline in mice liver.
PubMed:Antioxidant activities of the supercritical and conventional Satureja montana extracts.
PubMed:Depsides and other polar constituents from Origanum dictamnus L. and their in vitro antimicrobial activity in clinical strains.
PubMed:In vitro growth-inhibitory effect of plant-derived extracts and compounds against Paenibacillus larvae and their acute oral toxicity to adult honey bees.
PubMed:Thymoquinone-induced suicidal erythrocyte death.
PubMed:Comparison of chemical composition and antibacterial activity of Nigella sativa seed essential oils obtained by different extraction methods.
PubMed:Composition of essential oil compounds from different Syrian populations of Origanum syriacum L. (Lamiaceae).
PubMed:Potential of spice-derived phytochemicals for cancer prevention.
PubMed:Anticlastogenic activity of thymoquinone against benzo(a)pyrene in mice.
PubMed:Immunomodulatory and therapeutic properties of the Nigella sativa L. seed.
PubMed:Effect of solution conductivity on the volatile constituents of Origanum dictamnus L. in nutrient film culture.
constituent of cedarwood; can cause dermatitis. Major constit. of seed oil of black cumin, Nigella sativa (24%)
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