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CAS Number: 13164-03-9Picture of molecule3D/inchi
FDA UNII: Search
Nikkaji Web:J15.415F
XlogP3-AA:4.30 (est)
Molecular Weight:254.28518000
Formula:C16 H14 O3
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:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 390.50 °C. @ 760.00 mm Hg (est)
Flash Point: 374.00 °F. TCC ( 190.00 °C. ) (est)
logP (o/w): 4.320 (est)
Soluble in:
 water, 4.555 mg/L @ 25 °C (est)
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
BOC Sciences
For experimental / research use only.
Chalepensin 98%
Odor: characteristic
Use: Chalepensin is a furanocoumarin found in several medicinal Rutaceae plants. Ch
Safety Information:
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
Safety in Use Information:
natural substances and extractives
Recommendation for chalepensin usage levels up to:
 not for fragrance use.
Recommendation for chalepensin 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 :128834
National Institute of Allergy and Infectious Diseases:Data
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):128834
Pubchem (sid):135085713
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
KEGG (GenomeNet):C09165
HMDB (The Human Metabolome Database):Search
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 Trop Picture
 ruta graveolens flower oil colombia @ 3.09%
Data GC Search Trop Picture
3-(alpha,alpha-dimethyl allyl) psoralen
6-(1,1-dimethyl allyl)-7H-furo(3,2-g)(1)benzopyran-7-one
7H-furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)- (9CI)


PubMed:Mechanism-based inhibition of CYP1A1 and CYP3A4 by the furanocoumarin chalepensin.
PubMed:A dual function of the furanocoumarin chalepensin in inhibiting Cyp2a and inducing Cyp2b in mice: the protein stabilization and receptor-mediated activation.
PubMed:Furanocoumarins from Dorsteniafoetida.
PubMed:Mechanism-based inhibition of cytochrome P450 (CYP)2A6 by chalepensin in recombinant systems, in human liver microsomes and in mice in vivo.
PubMed:Allelochemicals from Stauranthus perforatus, a Rutaceous tree of the Yucatan Peninsula, Mexico.
PubMed:New quinoline alkaloids from Ruta chalepensis.
PubMed:High-resolution gas-chromatographic analysis of the secondary metabolites obtained by subcritical-fluid extraction from Colombian rue (Ruta graveolens L.).
PubMed:Effect of selected coumarins on spinach chloroplast photosynthesis.
PubMed:Antifertility principle of Ruta graveolens.
PubMed:[Photoisomerization of chalepensin to rutolide (Clausindin)].
None found
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