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hernandulcin
2-cyclohexen-1-one, 6-(1-hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-, (S-(R*,R*))-

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Name:(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CAS Number: 95602-94-1Picture of molecule3D/inchi
FDA UNII: 7V22TJL7NX
Nikkaji Web:J444.991F
XlogP3-AA:3.30 (est)
Molecular Weight:236.35468000
Formula:C15 H24 O2
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 368.90 °C. @ 760.00 mm Hg (est)
Flash Point: 315.00 °F. TCC ( 157.40 °C. ) (est)
logP (o/w): 3.010 (est)
Soluble in:
 water, 45.3 mg/L @ 25 °C (est)
 
Organoleptic Properties:
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one 95%
 
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
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-mouse LD > 2000 mg/kg
Journal of Agricultural and Food Chemistry. Vol. 35, Pg. 273, 1987.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
natural substances and extractives
Recommendation for hernandulcin usage levels up to:
 not for fragrance use.
 
Recommendation for hernandulcin 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 :125608
National Institute of Allergy and Infectious Diseases:Data
(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
Chemidplus:0095602941
 
References:
 (6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):125608
Pubchem (sid):135081119
 
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
KEGG (GenomeNet):C09681
HMDB (The Human Metabolome Database):HMDB37906
FooDB:FDB017062
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
 lippia dulcis leaf
Search Trop Picture
 
Synonyms:
2-cyclohexen-1-one, 6-(1-hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-, (S-(R*,R*))-
(S-(R*,R*))-6-(1-hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-2-cyclohexen-1-one
(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
 

Articles:

PubMed:Molecular cloning and characterization of (+)-epi-α-bisabolol synthase, catalyzing the first step in the biosynthesis of the natural sweetener, hernandulcin, in Lippia dulcis.
PubMed:The relevance of higher plants in lead compound discovery programs.
PubMed:A DFT analysis of thermal decomposition reactions important to natural products.
PubMed:Essential oil from leaves of Lippia dulcis grown in Colombia.
PubMed:Antiproliferative constituents in plants 9. Aerial parts of Lippia dulcis and Lippia canescens.
PubMed:(+)-4 beta-hydroxyhernandulcin, a new sweet sesquiterpene from the leaves and flowers of Lippia dulcis.
PubMed:Lippia dulcis shoot cultures as a source of the sweet sesquiterpene hernandulcin.
PubMed:Hernandulcin in hairy root cultures of Lippia dulcis.
PubMed:Analysis of structural features responsible for the sweetness of the sesquiterpene, hernandulcin.
PubMed:The intensely sweet herb, Lippia dulcis Trev.: historical uses, field inquiries, and constituents.
PubMed:Hernandulcin: an intensely sweet compound discovered by review of ancient literature.
 
Notes:
Constit. of Lippia dulcis leaves and flowers. Natural sweetener more than 1000 times sweeter than sucrose Hernandulcin is a sesquiterpene with the molecular formula C15H24O2. By slightly modifying the compound, researchers have identified the two chemical groups which caused the sweet taste - the carbonyl group, and the hydroxyl group. The structure of hernandulcin is very simple, and after a panel of volunteers tasted hernandulcin, it was determined that it was 1,000 times sweeter than sugar. Hernandulcin also has a bitter aftertaste, and does not cause tooth decay, which would make it a good candidate for a mouthwash.; Hernandulcin is an intensely sweet chemical compound gained from the chiefly Mexican and South American plant Lippia dulcis.
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