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Product No: AU2021

trans-p-Coumaric Acid, >98.0%(T)(HPLC)

Name: trans-p-Coumaric Acid
Brand: Chempure

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CAS Number

501-98-4

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IUPAC name	(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
canonical smiles	C1=CC(=CC=C1C=CC(=O)O)O
inchi	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
inchi key	NGSWKAQJJWESNS-ZZXKWVIFSA-N
molecular formula	C9H8O3
synonyms	p-coumaric acid 4-Hydroxycinnamic acid 501-98-4 p-Hydroxycinnamic acid trans-4-Hydroxycinnamic acid
Compound Description	4-coumaric acid is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate. 4-Hydroxycinnamic acid is a natural product found in Camellia sinensis, Camellia reticulata, and other organisms with data available. trans-4-Coumaric acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Black Cohosh ; Galium aparine whole ; Lycium barbarum fruit ... View More ...

Computed Properties

Molecular Weight:	164.16 g/mol
XLogP3:	1.5
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	2
Exact Mass:	164.047344113 g/mol
Monoisotopic Mass:	164.047344113 g/mol
Topological Polar Surface Area:	57.5 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	178
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

Related Compounds

2,4-Dichlorophenoxyacetic acid

Ferulic acid

Caffeic Acid

Cinnamic Acid

Triclopyr

4-(4-Hydroxyphenyl)-2-butanone

Mecoprop

3-Phenylpropionic acid

2,4,5-Trichlorophenoxyacetic acid

p-Coumaric acid

trans-4-Methoxycinnamic acid

2-Hydroxycinnamic acid, (2E)-

Metyrosine

(4-Chloro-2-methylphenoxy)acetic acid

4-Hydroxyphenylpyruvic acid

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (68.18%) Skin Corr. 1 (68.18%) Skin Irrit. 2 (31.82%) Skin Sens. 1 (68.18%) Eye Dam. 1 (63.64%) Eye Irrit. 2 (31.82%) STOT SE 3 (100%) Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (98.67%)
precautionary statement codes	P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501
hazard statements	H301+H311 (63.64%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal] H301 (68.18%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (68.18%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (68.18%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (31.82%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (68.18%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (63.64%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (31.82%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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Documentation

Certificate of Analysis

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CAS #

*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-(4-hydroxyphenyl)prop-2-enoic acid
canonical smiles	C1=CC(=CC=C1C=CC(=O)O)O
inchi	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
inchi key	NGSWKAQJJWESNS-ZZXKWVIFSA-N
molecular formula	C9H8O3
synonyms	p-coumaric acid 4-Hydroxycinnamic acid 501-98-4 p-Hydroxycinnamic acid trans-4-Hydroxycinnamic acid
Compound Description	4-coumaric acid is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate. 4-Hydroxycinnamic acid is a natural product found in Camellia sinensis, Camellia reticulata, and other organisms with data available. trans-4-Coumaric acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Black Cohosh ; Galium aparine whole ; Lycium barbarum fruit ... View More ...

Computed Properties

Molecular Weight:	164.16 g/mol
XLogP3:	1.5
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	2
Exact Mass:	164.047344113 g/mol
Monoisotopic Mass:	164.047344113 g/mol
Topological Polar Surface Area:	57.5 Å²
Heavy Atom Count:	12
Formal Charge:	0
Complexity:	178
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

Related Compounds

2,4-Dichlorophenoxyacetic acid

Ferulic acid

Caffeic Acid

Cinnamic Acid

Triclopyr

4-(4-Hydroxyphenyl)-2-butanone

Mecoprop

3-Phenylpropionic acid

2,4,5-Trichlorophenoxyacetic acid

p-Coumaric acid

trans-4-Methoxycinnamic acid

2-Hydroxycinnamic acid, (2E)-

Metyrosine

(4-Chloro-2-methylphenoxy)acetic acid

4-Hydroxyphenylpyruvic acid

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (68.18%) Skin Corr. 1 (68.18%) Skin Irrit. 2 (31.82%) Skin Sens. 1 (68.18%) Eye Dam. 1 (63.64%) Eye Irrit. 2 (31.82%) STOT SE 3 (100%) Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (98.67%)
precautionary statement codes	P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501
hazard statements	H301+H311 (63.64%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal] H301 (68.18%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (68.18%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (68.18%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (31.82%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (68.18%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (63.64%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (31.82%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AU2021

trans-p-Coumaric Acid, >98.0%(T)(HPLC)

Product No: AU2021

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AU2021

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?