1-methyl cyclohexene
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1-methylcyclohexene (Click)
CAS Number: 591-49-1
ECHA EC Number: 209-718-0
Beilstein Number: 1304483
MDL: MFCD00001548
XlogP3-AA: 2.40 (est)
Molecular Weight: 96.17264000
Formula: C7 H12
BioActivity Summary: listing
NMR Predictor: Predict
Category: natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.81300 @  25.00 °C.
Refractive Index: 1.45000 @  20.00 °C.
Melting Point: -12.00 °C. @ 760.00 mm Hg
Boiling Point: 110.30 °C. @ 760.00 mm Hg
Vapor Pressure: 30.600000 mm/Hg @ 25.00 °C.
Flash Point: 30.20 °F. TCC ( -1.00 °C. )
logP (o/w): 3.333 (est)
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Organoleptic Properties:
Odor Type: citrus
Odor Strength: medium ,
recommend smelling in a 1.00 % solution or less
Odor Description:
at 1.00 % in dipropylene glycol. 
lime citrus
  
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Cosmetic Information:
None found
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Suppliers:
CTC Organics
3-methyl-1-cyclohexene
Santa Cruz Biotechnology
1-Methyl-1-cyclohexene
For experimental / research use only.
Sigma-Aldrich: Aldrich
1-Methyl-1-cyclohexene 97%
For experimental / research use only.
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Safety Information:
European information :
Most important hazard(s):
Xn - Harmful.
  R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 65 - Harmful: may cause lung damage if swallowed.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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.
S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
 
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
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
  Not determined
Dermal Toxicity:
  Not determined
Inhalation Toxicity:
  Not determined
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Safety in Use Information:
Category: natural substances and extractives
Recommendation for 1-methyl cyclohexene usage levels up to:
 not for fragrance use.
Recommendation for 1-methyl cyclohexene flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
Chemicalize.org: Calculate predicted properties
EPA Substance Registry Services (TSCA): 591-49-1
EPA ACToR: Toxicology Data
National Institute of Allergy and Infectious Diseases: Data
WISER: UN 3295
WGK Germany: 2
 1-methylcyclohexene
DTP/NCI: 66539
Chemidplus: 0000591491
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References:
 1-methylcyclohexene
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 11574
Pubchem (sid): 134977271
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
Export Tariff Code: 2902.19.0050
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
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Potential Blenders and core components note
 citral dimethyl acetalFL/FR
 citrus carbaldehyde / methyl anthranilate schiff's baseFR
 citrus ocimenolFR
beta-cubebeneFL
 dihydromyrcenolFL/FR
 dihydromyrcenyl acetateFR
 dihydronootkatoneFL
alpha-dihydroterpineolFL/FR
 dihydroterpinyl acetateFL/FR
(E+Z)-4,8-dimethyl-3,7-nonadien-2-olFL/FR
(Z)-4-dodecenalFL/FR
 ethyl isobutyrateFL/FR
 heptanal cyclic ethylene acetalFR
 lemon hexadieneFL/FR
 lime octadienalFR
 dimyrcetolFR
 lime oil distilled mexicoFL/FR
 lime oil distilled peruFL/FR
persian lime oil expressedFL/FR
 lime oil expressed terpenelessFL/FR
 lime pyranFR
 neryl isovalerateFL/FR
 ocimenolFL/FR
 phenyl acetaldehyde diethyl acetalFL/FR
gamma-terpineneFL/FR
alpha-terpinyl acetateFL/FR
 terpinyl formateFL/FR
 tetrahydromyrcenolFR
 trimethyl cyclohexeneFR
(E)-2,5,9-trimethyl-4,9-decadien-1-alFR
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Potential Uses:
 citrusFR
 limeFR
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Natural Occurrence in: note
 lycopersicon esculentum
GRIN Trop Picture
 mesua ferrea
GRIN Trop Picture
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Synonyms:
 cyclohexene, 1-methyl-
alpha-methyl cyclohexene
1-methyl-1-cyclohexene
1-methyl-cyclohexene
1-methylcyclohex-1-ene
1-methylcyclohexene
alpha-methylcyclohexene
2,3,4,5-tetrahydrotoluene
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Articles:
PubMed: Effects of Chemical Complexity on the Autoxidation Mechanisms of Endocyclic Alkene Ozonolysis Products: From Methylcyclohexenes toward Understanding α-Pinene.
PubMed: Ozone-initiated terpene reaction products in five European offices: replacement of a floor cleaning agent.
PubMed: Ozone-initiated VOC and particle emissions from a cleaning agent and an air freshener: risk assessment of acute airway effects.
PubMed: Bis(imino)pyridine cobalt-catalyzed alkene isomerization-hydroboration: a strategy for remote hydrofunctionalization with terminal selectivity.
PubMed: Metabolomics pilot study to identify volatile organic compound markers of childhood asthma in exhaled breath.
PubMed: Catalytic hydrogenation activity and electronic structure determination of bis(arylimidazol-2-ylidene)pyridine cobalt alkyl and hydride complexes.
PubMed: Niobium-silica catalysts for the selective epoxidation of cyclic alkenes: the generation of the active site by grafting niobocene dichloride.
PubMed: Study of ozone-initiated limonene reaction products by low temperature plasma ionization mass spectrometry.
PubMed: Isolation of volatiles from Nigella sativa seeds using microwave-assisted extraction: effect of whole extracts on canine and murine CYP1A.
PubMed: Human reference values for acute airway effects of five common ozone-initiated terpene reaction products in indoor air.
PubMed: Kinetics and products of the reactions of OH radicals with cyclohexene, 1-methyl-1-cyclohexene, cis-cyclooctene, and cis-cyclodecene.
PubMed: Pressure dependent mechanistic branching in the formation pathways of secondary organic aerosol from cyclic-alkene gas-phase ozonolysis.
PubMed: Effectiveness of different solid-phase microextraction fibres for differentiation of selected Madeira island fruits based on their volatile metabolite profile--identification of novel compounds.
PubMed: Ozonolysis of cyclic alkenes as surrogates for biogenic terpenes: primary ozonide formation and decomposition.
PubMed: The development and evaluation of a continuous flow process for the lipase-mediated oxidation of alkenes.
PubMed: Secondary ozonides of substituted cyclohexenes: a new class of pollutants characterized by collision-induced dissociation mass spectrometry using negative chemical ionization.
PubMed: Heterogeneous reactions of ozone and D-limonene on activated carbon.
PubMed: 9-Mesityl-10-methylacridinium: an efficient type II and electron-transfer photooxygenation catalyst.
PubMed: Palladium nanoparticles stabilized by alkylated polyethyleneimine as aqueous biphasic catalysts for the chemoselective stereocontrolled hydrogenation of alkenes.
PubMed: Photochemical sources of organic acids. 2. Formation of C5-C9 carboxylic acids from alkene ozonolysis under dry and humid conditions.
PubMed: Confined space-controlled hydroperoxidation of trisubstituted alkenes adsorbed on pentasil zeolites.
PubMed: Sesquiterpenes from Cupressus macrocarpa foliage.
PubMed: Secondary organic aerosol formation from the ozonolysis of cycloalkenes and related compounds.
PubMed: Study of the carbonyl products of terpene/OH radical reactions: detection of the 2,4-DNPH derivatives by HPLC-MS.
PubMed: Expression of benzene dioxygenase from Pseudomonas putida ML2 in cis-1,2-cyclohexanediol-degrading pseudomonads.
PubMed: Molecular addition compounds. 18. Borane adducts with hydroxydialkyl sulfide borates for hydroboration. New, essentially odorless, water-soluble sulfide borane acceptors for hydroboration.
PubMed: Enthalpy changes observed upon mixing liquid (R)- and (S)-enantiomers at 298.15 K.
PubMed: Unexpected catalyzed C=C bond cleavage by molecular oxygen promoted by a thiyl radical.
PubMed: Ozone removal in the sampling of parts per billion levels of terpenoid compounds: an evaluation of different scrubber materials.
PubMed: Isolation and characterization of the epoxide hydrolase-encoding gene from Xanthophyllomyces dendrorhous.
PubMed: Substrate range of benzylsuccinate synthase from Azoarcus sp. strain T.
PubMed: Limonene-1,2-epoxide hydrolase from Rhodococcus erythropolis DCL14 belongs to a novel class of epoxide hydrolases.
PubMed: Formation of Three-Membered Rings by S(H)i Displacement. Reverse of Cyclopropyl Ring Opening(1).
PubMed: Products of the Gas-Phase Reactions of a Series of 1-Alkenes and 1-Methylcyclohexene with the OH Radical in the Presence of NO.
PubMed: Major component in male sex pheromone of cereal pestEurygaster integriceps puton (Heteroptera: Scutelleridae) identified as a homosesquiterpenoid.
PubMed: Hydroboration kinetics: Unusual kinetics for the reaction of 9-borabicyclo[3.3.1]nonane with representative alkenes.
PubMed: [Spectrophotometric determination of 1-methylcyclohexene].
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Picture of molecule
Soluble in:
 alcohol
 water, 52 mg/L @ 25 °C (exp)
Insoluble in:
 water
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