valerenal, 4176-16-3

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CODE144261 CODE144261
Product(s):
4176-16-3 Valerenal

Name:	(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
CAS Number:	4176-16-3	3D/inchi
FDA UNII:	Search
Nikkaji Web:	J14.797D
XlogP3-AA:	3.20 (est)
Molecular Weight:	218.33954000
Formula:	C15 H22 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
Boiling Point:	325.00 to 327.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.000222 mmHg @ 25.00 °C. (est)
Flash Point:	316.00 °F. TCC ( 157.78 °C. )
logP (o/w):	5.241 (est)
Soluble in:
	alcohol
	water, 2.648 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

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

Cosmetic Information:

None found

Suppliers:

BOC Sciences

For experimental / research use only.

Valerenal

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 valerenal usage levels up to:
	not for fragrance use.

Recommendation for valerenal 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 :6440942

National Institute of Allergy and Infectious Diseases:Data

(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal

Chemidplus:0004176163

References:

	(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	6440942
Pubchem (sid):	135115966

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):	HMDB35786
FooDB:	FDB014536
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

valerian root oil @ 0.4-12.4%
Data GC Search Trop Picture

Synonyms:

(E)-3-[(4S,7R,7aR)-3,7-	dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal
(4S-(4alpha(E),7beta,7aalpha))-3-(2,4,5,6,7,7a-	hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-2-propenal
2-	propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4a(E),7b,7aa))-

Articles:

PubMed:Revised structures of nardal and nardin: identity with valerenal and valerenic acid.

PubMed:Composition of essential oils in subterranean organs of three species of Valeriana L.

PubMed:NF-kappaB modulators from Valeriana officinalis.

PubMed:Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation.

PubMed:[Der Einfluss von Valerenal und Valerensäuren aus Valeriana officinalis auf die Aktivität von Ratten und den Dopamin-Metabolismus im Rattengehirn.]

PubMed:Pharmacological screening of valerenal and some other components of essential oil of Valeriana officinalis.

Notes:

component of essential oil of valeriana officinalis. Constit. of Valeriana officinalis (valerian)

valerenal 2-propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4a(E),7b,7aa))-

Supplier Sponsors

Articles:

valerenal
2-propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4a(E),7b,7aa))-