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Product No: CC3318

3,4-Dihydroxycinnamic acid, predominantly trans, 98%

Name: 3,4-Dihydroxycinnamic acid, predominantly trans
Brand: Chempure
Rating: 4 (1 reviews)

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CAS Number

331-39-5

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IUPAC name	(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
inchi	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
inchi key	QAIPRVGONGVQAS-DUXPYHPUSA-N
molecular formula	C9H8O4
synonyms	caffeic acid 3,4-Dihydroxycinnamic acid 331-39-5 trans-caffeic acid 501-16-6
Compound Description	Caffeic Acid can cause cancer according to The World Health Organization's International Agency for Research on Cancer . 3,4-dihydroxycinnamic acid appears as yellow prisms or plates or pale yellow granules. Alkaline solutions turn from yellow to orange. Caffeic acid is a hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has a role as a plant metabolite, an EC 1.13.11.33 inhibitor, an EC 2.5.1.18 inhibitor, an EC 1.13.11.34 inhibitor, an antioxidant and an EC 3.5.1.98 inhibitor. It is a hydroxycinnamic acid and a member of catechols. Caffeic Acid has been reported in Salvia miltiorrhiza, Salvia plebeia, and other organisms with data available. Caffeic Acid is an orally bioavailable, hydroxycinnamic acid derivative and polyphenol, with potential anti-oxidant, anti-inflammatory, and antineoplastic activities. Upon administration, caffeic acid acts as an antioxidant and prevents oxidative stress, thereby preventing DNA damage induced by free radicals. Caffeic acid targets and inhibits the histone demethylase oncoprotein gene amplified in squamous cell carcinoma 1 and inhibits cancer cell proliferation. GASC1, a member of the KDM4 subgroup of Jumonji domain-containing proteins, demethylates trimethylated lysine 9 and lysine 36 on histone H3 , and plays a key role in tumor cell development. CAFFEIC ACID is a small molecule drug with a maximum clinical trial phase of III and has 2 investigational indications. Caffeic acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Black Cohosh ; Comfrey Root ; Arctium lappa Root ... View More ...

Computed Properties

Molecular Weight:	180.16 g/mol
XLogP3:	1.2
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	2
Exact Mass:	180.04225873 g/mol
Monoisotopic Mass:	180.04225873 g/mol
Topological Polar Surface Area:	77.8 Å²
Heavy Atom Count:	13
Formal Charge:	0
Complexity:	212
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (62.7%) Eye Irrit. 2 (62.7%) STOT SE 3 (61.4%) Carc. 2 (97.6%) Repr. 2 (53%) Eye Irrit. 2A (100%) Carc. 2 (100%)
precautionary statement codes	P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (62.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (62.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (61.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (97.6%): Suspected of causing cancer [Warning Carcinogenicity] H361 (53%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
hazards summary	Causes epithelial hyperplasia in forestomach of rats given 20 g/kg of diet for 4 weeks. An irritant. Targets G.I. tract and kidneys.

symptoms
carcinogen classification	IARC Carcinogenic Agent: Caffeic acid
carcinogen classification	IARC Carcinogenic Classes: Group 2B: Possibly carcinogenic to humans
carcinogen classification	IARC Monographs: Volume 56: Some Naturally Occurring Substances: Food Items and Constituents, Heterocyclic Aromatic Amines and Mycotoxins

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Certificate of Analysis

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
inchi	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
inchi key	QAIPRVGONGVQAS-DUXPYHPUSA-N
molecular formula	C9H8O4
synonyms	caffeic acid 3,4-Dihydroxycinnamic acid 331-39-5 trans-caffeic acid 501-16-6
Compound Description	Caffeic Acid can cause cancer according to The World Health Organization's International Agency for Research on Cancer . 3,4-dihydroxycinnamic acid appears as yellow prisms or plates or pale yellow granules. Alkaline solutions turn from yellow to orange. Caffeic acid is a hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has a role as a plant metabolite, an EC 1.13.11.33 inhibitor, an EC 2.5.1.18 inhibitor, an EC 1.13.11.34 inhibitor, an antioxidant and an EC 3.5.1.98 inhibitor. It is a hydroxycinnamic acid and a member of catechols. Caffeic Acid has been reported in Salvia miltiorrhiza, Salvia plebeia, and other organisms with data available. Caffeic Acid is an orally bioavailable, hydroxycinnamic acid derivative and polyphenol, with potential anti-oxidant, anti-inflammatory, and antineoplastic activities. Upon administration, caffeic acid acts as an antioxidant and prevents oxidative stress, thereby preventing DNA damage induced by free radicals. Caffeic acid targets and inhibits the histone demethylase oncoprotein gene amplified in squamous cell carcinoma 1 and inhibits cancer cell proliferation. GASC1, a member of the KDM4 subgroup of Jumonji domain-containing proteins, demethylates trimethylated lysine 9 and lysine 36 on histone H3 , and plays a key role in tumor cell development. CAFFEIC ACID is a small molecule drug with a maximum clinical trial phase of III and has 2 investigational indications. Caffeic acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Black Cohosh ; Comfrey Root ; Arctium lappa Root ... View More ...

Computed Properties

Molecular Weight:	180.16 g/mol
XLogP3:	1.2
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	2
Exact Mass:	180.04225873 g/mol
Monoisotopic Mass:	180.04225873 g/mol
Topological Polar Surface Area:	77.8 Å²
Heavy Atom Count:	13
Formal Charge:	0
Complexity:	212
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (62.7%) Eye Irrit. 2 (62.7%) STOT SE 3 (61.4%) Carc. 2 (97.6%) Repr. 2 (53%) Eye Irrit. 2A (100%) Carc. 2 (100%)
precautionary statement codes	P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (62.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (62.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (61.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (97.6%): Suspected of causing cancer [Warning Carcinogenicity] H361 (53%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
hazards summary	Causes epithelial hyperplasia in forestomach of rats given 20 g/kg of diet for 4 weeks. An irritant. Targets G.I. tract and kidneys.

symptoms
carcinogen classification	IARC Carcinogenic Agent: Caffeic acid
carcinogen classification	IARC Carcinogenic Classes: Group 2B: Possibly carcinogenic to humans
carcinogen classification	IARC Monographs: Volume 56: Some Naturally Occurring Substances: Food Items and Constituents, Heterocyclic Aromatic Amines and Mycotoxins

Product No: CC3318

3,4-Dihydroxycinnamic acid, predominantly trans, 98%

Product No: CC3318

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

TOXICITY

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: CC3318

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

TOXICITY

Require a Sample Certificate of Analysis (COA) ?