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1,4a(2H)-naphthalenediol, octahydro-1-methyl-6-methylene-4-(1-methylethyl)-, (1R,4S,4aR)-

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Name: (1R,4S,4aR)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
CAS Number: 25330-21-6Picture of molecule3D/inchi
FDA UNII: Search
XlogP3-AA:2.40 (est)
Molecular Weight:238.37062000
Formula:C15 H26 O2
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: 342.00 to 343.00 °C. @ 760.00 mm Hg (est)
Flash Point: 308.00 °F. TCC ( 153.30 °C. ) (est)
logP (o/w): 3.145 (est)
Soluble in:
 water, 17.1 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.
For experimental / research use only.
isoCalamendiol from Plants ≥96%
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 isocalamendiol usage levels up to:
 not for fragrance use.
Recommendation for isocalamendiol 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 :5318522
National Institute of Allergy and Infectious Diseases:Data
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):5318522
Pubchem (sid):51323648
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):HMDB34673
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
 calamus leaf oil @ 0.58%
Data GC Search Trop Picture
 calamus rhizome oil @ 8.37%
Data GC Search Trop Picture
Search Trop Picture
1,4a(2H)-naphthalenediol, octahydro-1-methyl-6-methylene-4-(1-methylethyl)-, (1R,4S,4aR)-
Constit. of the rhizomes of Acorus calamus (sweet flag)
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