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1,3,5-cycloheptatriene
tropilidine

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Name:cyclohepta-1,3,5-triene
CAS Number: 544-25-2Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:208-866-3
FDA UNII: P58Q106NTF
Nikkaji Web:J14.160G
Beilstein Number:506066
MDL:MFCD00004146
XlogP3:2.60 (est)
Molecular Weight:92.14076000
Formula:C7 H8
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
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Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.89000 to 0.89300 @ 20.00 °C.
Pounds per Gallon - (est).: 7.414 to 7.439
Refractive Index:1.52100 to 1.52500 @ 20.00 °C.
Boiling Point: 116.00 to 118.00 °C. @ 760.00 mm Hg
Vapor Pressure:23.500000 mmHg @ 25.00 °C.
Flash Point: 80.00 °F. TCC ( 26.67 °C. )
logP (o/w): 2.630
Soluble in:
 alcohol
 water, 620 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Santa Cruz Biotechnology
For experimental / research use only.
Cycloheptatriene
Sigma-Aldrich: Aldrich
For experimental / research use only.
Cycloheptatriene 95%
TCI AMERICA
For experimental / research use only.
1,3,5-Cycloheptatriene >95.0%(GC)
 
Safety Information:
Preferred SDS: View
 
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:
oral-rat LD50 57 mg/kg
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD VASCULAR: REGIONAL OR GENERAL ARTERIOLAR CONSTRICTION BLOOD: HEMORRHAGE
Annals of Occupational Hygiene. Vol. 10, Pg. 123, 1967.

oral-mouse LD50 171 mg/kg
BLOOD: HEMORRHAGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD VASCULAR: REGIONAL OR GENERAL ARTERIOLAR CONSTRICTION
Annals of Occupational Hygiene. Vol. 10, Pg. 123, 1967.

Dermal Toxicity:
skin-rat LD50 442 mg/kg
Annals of Occupational Hygiene. Vol. 10, Pg. 123, 1967.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
natural substances and extractives
Recommendation for 1,3,5-cycloheptatriene usage levels up to:
 not for fragrance use.
 
Recommendation for 1,3,5-cycloheptatriene flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11000
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2603
WGK Germany:3
cyclohepta-1,3,5-triene
Chemidplus:0000544252
EPA/NOAA CAMEO:hazardous materials
RTECS:GU3675000 for cas# 544-25-2
 
References:
 cyclohepta-1,3,5-triene
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):11000
Pubchem (sid):134976862
Pherobase:View
 
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
CHEBI:View
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2902.90.9000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 pelargonium endlicherianum
Search Trop Picture
 
Synonyms:
1H-[7]annulene
 cyclohepta-1,3,5-triene
 cycloheptatriene [UN2603] [Flammable liquid]
 tropiliden
 tropilidene
 tropilidine
 tropyliden
 

Articles:

PubMed:Experimental verification of the homoaromaticity of 1,3,5-cycloheptatriene and evaluation of the aromaticity of tropone and the tropylium cation by use of the dimethyldihydropyrene probe.
PubMed:Protein tyrosine phosphatase 1B inhibitory activity of Indonesian herbal medicines and constituents of Cinnamomum burmannii and Zingiber aromaticum.
PubMed:Reversible and irreversible higher-order cycloaddition reactions of polyolefins with a multiple-bonded heavier group 13 alkene analogue: contrasting the behavior of systems with π-π, π-π*, and π-n+ frontier molecular orbital symmetry.
PubMed:Ab initio study of the pathways and barriers of tricyclo[4.1.0.0(2,7)]heptene isomerization.
PubMed:Ab initio calculation of resonance Raman cross sections based on excited state geometry optimization.
PubMed:Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons.
PubMed:In vitro mechanism-based inactivation of cytochrome P450 3A4 by a new constituent of Cinnamomum burmani.
PubMed:Computational studies of the tropone natural products, thiotropocin, tropodithietic acid, and troposulfenin. Significance of thiocarbonyl-enol tautomerism.
PubMed:Direct estimate of conjugation and aromaticity in cyclic compounds with the EDA method.
PubMed:Isomerization pathways from the norbornadiene to the cycloheptatriene radical cation by opening a bridgehead-methylene bond: a theoretical investigation.
PubMed:The gas-phase basicity and proton affinity of 7-methyl-1,3,5-cycloheptatriene as determined by the thermokinetic method.
PubMed:Quadricyclane radical cation rearrangements: a computational study of the transformations to 1,3,5-cycloheptatriene and norbornadiene.
PubMed:The gas-phase basicity and proton affinity of 1,3,5-cycloheptatriene--energetics, structure and interconversion of dihydrotropylium ions.
PubMed:Ultrafast diffraction and structural dynamics: the nature of complex molecules far from equilibrium.
PubMed:Neurotoxicity of 1-methoxycycloheptatriene--a Purkinje cell toxicant.
PubMed:Comparative induction of gene mutations and chromosome damage by 1-methoxy-1,3,5-cycloheptatriene (MCHT), 2. Results using L5178Y mouse lymphoma cells to detect both gene and chromosome damage; validation with ionizing radiation, methyl methanesulphonate, ethyl methanesulphonate and benzo[a]pyrene.
PubMed:Comparative induction of gene mutations and chromosome damage by 1-methoxy-1,3,5-cycloheptatriene (MCHT), 1. Results from a battery of standard tests.
PubMed:Antibacterial activity of tropilidine and tropone.
 
Notes:
None found
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