(+)-isothujone, 471-15-8

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CODE138474 CODE138474
Product(s):
471-15-8 THUJONE

Name:	(1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CAS Number:	471-15-8	3D/inchi
FDA UNII:	8ZI5R3T54Q
Nikkaji Web:	J22.151A
XlogP3-AA:	2.30 (est)
Molecular Weight:	152.23672000
Formula:	C10 H16 O
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
PubMed:	Search
NCBI:	Search

Physical Properties:

Assay:	95.00 to 100.00
Food Chemicals Codex Listed:	No
Soluble in:
	water, 407.7 mg/L @ 25 °C (est)

Organoleptic Properties:

Odor Description:herbal warm

Odor and/or flavor descriptions from others (if found).

Cosmetic Information:

None found

Suppliers:

BOC Sciences

For experimental / research use only.

THUJONE

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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
natural substances and extractives
IFRA Critical Effect:
Neurotoxicity
	View the IFRA Standard
View IFRA Standards Library for complete information.
Please review Amendment 49 IFRA documentation for complete information.
IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%):
Category 1: Products applied to the lips
0.11 %
Category 2: Products applied to the axillae
0.21 %
Category 3: Products applied to the face/body using fingertips
0.032 %
Category 4: Products related to fine fragrance
1.40 %
	Category 5: Products applied to the face and body using the hands (palms), primarily leave-on
Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on
0.095 %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
0.032 %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
0.016 %
Category 5D: Baby Creams, baby Oils and baby talc
0.0053 %
Category 6: Products with oral and lip exposure
0.095 %
	Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
0.24 %
Category 7B: Leave-on products applied to the hair with some hand contact
0.24 %
Category 8: Products with significant anogenital exposure
0.0053 %
Category 9: Products with body and hand exposure, primarily rinse off
0.13 %
	Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
0.13 %
Category 10B: Household aerosol/spray products
0.22 %
	Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate
Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
0.0053 %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
0.0053 %
Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin
9.50 %
	Notes:
IFRA FLAVOR REQUIREMENTS:
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.

Recommendation for (+)-isothujone 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 :91456

National Institute of Allergy and Infectious Diseases:Data

(1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

Chemidplus:0000471158

References:

	(1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	91456
Pubchem (cas):	471-15-8
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
CHEMBL:	View
KEGG (GenomeNet):	C20260
HMDB (The Human Metabolome Database):	HMDB36113
FooDB:	FDB014960
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Potential Blenders and core components note

None Found

Potential Uses:

None Found

Occurrence (nature, food, other):note

	basil plant Search Trop Picture
	ginger rhizome oil Search Trop Picture
	hyssop shoot Search Trop Picture
	oregano shoot Search Trop Picture
	peppermint oil Search Trop Picture
	rosemary leaf Search Trop Picture
	rosemary shoot Search Trop Picture
	sage leaf Search Trop Picture
	sage leaf oil Search Trop Picture
	sage oil Search Trop Picture
	salvia pomifera Search Trop Picture
	savory winter savory plant Search Trop Picture
	tanacetum argyrophyllum var.argyrophyllum Search Trop Picture

Synonyms:

(1S-(1-alpha,4-beta,5-alpha))-4-	methyl-1-(1-methyl ethyl) bicyclo(3.1.0)hexan-3-one
(1S,4S,5R)-4-	methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
(1S,4S,5R)-(+)-3-	thujanone
(+)-	thujone
(+)-3-	thujone
(+)-beta-	thujone
D-iso	thujone
dextro-	thujone
dextro-iso	thujone

Articles:

PubMed:Essential oils produced by in vitro shoots of sage (Salvia officinalis L.).

PubMed:Monoterpene synthases from common sage (Salvia officinalis). cDNA isolation, characterization, and functional expression of (+)-sabinene synthase, 1,8-cineole synthase, and (+)-bornyl diphosphate synthase.

PubMed:Metabolism of monoterpenes: specificity of the dehydrogenases responsible for the biosynthesis of camphor, 3-thujone, and 3-isothujone.

PubMed:Insect feeding and oviposition deterrents from western red cedar foliage.

PubMed:(-)-3-Isothujone, a small nonnitrogenous molecule with antinociceptive activity in mice.

Notes:

Thujone is a ketone and a monoterpene that occurs naturally in two diastereomeric forms: (-)-alpha-thujone and (+)-beta-thujone. It has a menthol odor. In addition to (-)-alpha-thujone and (+)-beta-thujone, there are their enantiomeric forms, (+)-alpha-thujone and (-)-beta-thujone. (Wikipedia)

(+)-isothujone (+)-3-thujone

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Articles:

(+)-isothujone
(+)-3-thujone