carotol, 465-28-1

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CODE101454 CODE101454
Product(s):
465-28-1 (3R)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

Name:	(3R)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
CAS Number:	465-28-1	3D/inchi
FDA UNII:	NT5C9M36DE
XlogP3-AA:	3.60 (est)
Molecular Weight:	222.37142000
Formula:	C15 H26 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
Specific Gravity:	0.96460 @ 15.00 °C.
Refractive Index:	1.49120 @ 15.00 °C.
Refractive Index:	1.46300 @ 20.00 °C.
Boiling Point:	109.00 °C. @ 1.50 mm Hg
Boiling Point:	295.00 to 296.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.000150 mmHg @ 25.00 °C. (est)
Flash Point:	259.00 °F. TCC ( 126.11 °C. )
logP (o/w):	4.465 (est)
Soluble in:
	alcohol
	water, 8.507 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

Odor Description:pleasent mild

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

Cosmetic Information:

None found

Suppliers:

BOC Sciences

For experimental / research use only.

(3R)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

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
Recommendation for carotol usage levels up to:
	not for fragrance use.

Recommendation for carotol 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 :101679

National Institute of Allergy and Infectious Diseases:Data

(3R)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

Chemidplus:0000465281

References:

	(3R)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	101679
Pubchem (sid):	135058678
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
KEGG (GenomeNet):	C09628
HMDB (The Human Metabolome Database):	HMDB36579
FooDB:	FDB015487
Export Tariff Code:	2936.21.0000
Typical G.C.
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

	carrot Search Trop Picture
	carrot Search Trop Picture
	carrot root Search Trop Picture
	carrot seed Search Trop Picture
	carrot seed oil @ 5.68% Data GC Search Trop Picture
	carrot shoot Search Trop Picture
	carrot weed oil @ 9.85% Data GC Search Trop Picture
	parsley leaf oil @ 0.01% Data GC Search Trop Picture
	parsley leaf oil cuba @ 1.42% Data GC Search Trop Picture
	parsley plant Search Trop Picture

Synonyms:

3aa(1H)-	azulenol, 2,3,4,5,8,8a-hexahydro-3a-isopropyl-6,8aa-dimethyl-, (+)-
3a(1H)-	azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3a,3aa,8aa))-
(+)-	carotol
(3R)-6,8a-	dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
(+)-2,3,4,5,8,8a-	hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-3aalpha(1H)-azulenol

Articles:

PubMed:From cassyrane to cashmeran - the molecular parameters of odorants.

PubMed:Influence of technical processing units on chemical composition and antimicrobial activity of carrot (Daucus carrot L.) juice essential oil.

PubMed:The Efficacy of Essential Oils as Natural Preservatives in Vegetable Oil.

PubMed:Essential oils in the ranunculaceae family: chemical composition of hydrodistilled oils from Consolida regalis, Delphinium elatum, Nigella hispanica, and N. nigellastrum seeds.

PubMed:Essential oils of Daucus carota subsp. carota of Tunisia obtained by supercritical carbon dioxide extraction.

PubMed:Essential oil composition of three Peperomia species from the Amazon, Brazil.

PubMed:Antifungal activity of the carrot seed oil and its major sesquiterpene compounds.

PubMed:Studies of ent-kaurane diterpenes from Oyedaea verbesinoides for their inhibitory activity on vascular smooth muscle contraction.

Notes:

Constit. of Daucus carota (carrot) Carotol was first isolated by scientists Asahina and Tsukamoto in 1925. It is one of the primary components found in carrot seed oil comprising approximately 40% of this essential oil. This sesquiterpene alcohol is thought to be formed in carrot seeds (Daucus carota L., Umbelliferae) during the vegetation period. Additionally, studies have shown that carotol may be involved in allelopathic interactions expressing activity as a antifungal, herbicidal and insecticidal agent.; It has been proposed that there is a direct cyclisation of farnesyl pyrophosphate (FPP) to the carotol (carotane backbone). This type of cyclisation is unconventional for the typical chemistry of sesquiterpenes. The only other proposed mechanism requires a complex ten-membered ring with a methyl migration. This later reaction, regardless of how plausible it may appear to be on paper, is energetically undesired and through the diligent work of M. Soucek and coworkers it was shown that the cyclization from FPP to carotol is the most probable biosynthesis route.

carotol 3a(1H)-azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3a,3aa,8aa))-

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Articles:

carotol
3a(1H)-azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3a,3aa,8aa))-