1-caffeoyl quinic acid, 1241-87-8

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CODE141715 CODE141715
Product(s):
1241-87-8 1-Caffeoylquinic Acid

CAS Number:	1241-87-8	3D/inchi
FDA UNII:	Search
XlogP3-AA:	-0.40 (est)
Molecular Weight:	354.31226000
Formula:	C16 H18 O9
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:	636.19 °C. @ 760.00 mm Hg (est)
Flash Point:	454.00 °F. TCC ( 234.50 °C. ) (est)
logP (o/w):	-0.587 (est)
Soluble in:
	water, 2.32e+005 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.

1-Caffeoylquinic Acid

Carbosynth

For experimental / research use only.

1-Caffeoylquinic Acid

Coompo

For experimental / research use only.

1-Caffeoylquinic acid from Plants 98%

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 1-caffeoyl quinic acid usage levels up to:
	not for fragrance use.

Recommendation for 1-caffeoyl quinic acid 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 :6451212

National Institute of Allergy and Infectious Diseases:Data

1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid

Chemidplus:0001241878

References:

	1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	6451212
Pubchem (sid):	135247397

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):	HMDB30652
FooDB:	FDB002560
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

coffee arabica coffee bean
Search Trop Picture

Synonyms:

1-	caffeoylquinic acid
	cyclohexanecarboxylic acid, 1-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-
3,4-	dihydroxycinnamic acid (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester
1-[(E)-3-(3,4-	dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
1-{[(2E)-3-(3,4-	dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexanecarboxylic acid
	quinic acid, 1-caffeoyl-

Articles:

PubMed:[Identification of chemical component from Ixeris sonchifolia and its injection by HPLC-ESI-MS(n)].

PubMed:Qualitative and quantitative analysis of phenolics in Tetrastigma hemsleyanum and their antioxidant and antiproliferative activities.

PubMed:Dietary phytochemicals as potent chemotherapeutic agents against breast cancer: Inhibition of NF-κB pathway via molecular interactions in rel homology domain of its precursor protein p105.

PubMed:Polyphenols are intensively metabolized in the human gastrointestinal tract after apple juice consumption.

PubMed:Discriminating between the six isomers of dicaffeoylquinic acid by LC-MS(n).

Notes:

Constit. of coffee

1-caffeoyl quinic acid 3,4-dihydroxycinnamic acid (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester

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Articles:

1-caffeoyl quinic acid
3,4-dihydroxycinnamic acid (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester