Caffeic acid

CAS 331-39-5C9H8O4MW 180.04 g/mol

Caffeic acid (CAS 331-39-5) — formula C9H8O4, molecular weight 180.04 g/mol.

Product Overview

CAS Number	331-39-5
Molecular Formula	C9H8O4
Molecular Weight	180.04 g/mol
Melting Point	225
LogP	1.15
Applications	Uses: A constituent of plants, Can be isolated form green or roasted coffee, [Merck Index] No known significance as commercial product, [HSDB] Caffeic acid is found in many fruits, vegetables, seasonings and beverages consumed by humans, principally in conjugated forms such as chlorogenic acid. [IARC], Caffeic acid is not know to be a significant commercial product. It is available as the trans isomer in research quantities at purities ranging from 97% to greater than 99%, the cis isomer of caffeic acid is not available commercially., This is a toxic chemical found in cigarettes or generated by tobacco combustion., Household Products: Cosmetics product ingredient: Caffeic acid, Also known as: 3-(3, 4-dihydroxyhenyl)-2-propenoic acid, Source: Caffeic acid (unrelated to caffeine) occurs naturally in plants such as lettuce. The human body can also convert chIorogenic acid (also a naturally occurring compound) into caffeic acid. Eastern purple coneflower and nettle leaf are sources of caffeic acid derivatives in herbal dietary supplements. Caffeic acid is used in cosmetics as an antioxidant., Potential health impacts: People may be exposed to caffeic acid through skin absorption or ingestion. Although there is evidence that caffeic acid is an anti-oxidant, studies of mice and rats that ingested caffeic acid found increased stomach tumors and kidney tumors. The International Agency for Research on Cancer (IARC) categorizes caffeic acid as a possible human carcinogen. California Proposition 65 lists caffeic acid as a carcinogen., Product count: 7, Methods of Manufacturing: Constituent of plants, probably occurs in plants only in conjugated forms, e.g., chlorogenic acid., Isolation from green coffee: Wolfrom et al., J. Agr. Food Chem. 8, 58 (1960), from roasted coffee: Krasemann, Arch. Pharm. 293, 721 (1960). Formation by acid hydrolysis of chlorogenic acid: Fiedler, Arzneimittel-Forsch. 4, 41 (1954), Whiting, Carr, Nature 180, 1479 (1957), Guern, C.A. 61, 9965h (1964).

Applications

Documented applications: Uses: A constituent of plants, Can be isolated form green or roasted coffee, [Merck Index] No known significance as commercial product, [HSDB] Caffeic acid is found in many fruits, vegetables, seasonings and beverages consumed by humans, principally in conjugated forms such as chlorogenic acid. [IARC], Caffeic acid is not know to be a significant commercial product. It is available as the trans isomer in research quantities at purities ranging from 97% to greater than 99%, the cis isomer of caffeic acid is not available commercially., This is a toxic chemical found in cigarettes or generated by tobacco combustion., Household Products: Cosmetics product ingredient: Caffeic acid, Also known as: 3-(3, 4-dihydroxyhenyl)-2-propenoic acid, Source: Caffeic acid (unrelated to caffeine) occurs naturally in plants such as lettuce. The human body can also convert chIorogenic acid (also a naturally occurring compound) into caffeic acid. Eastern purple coneflower and nettle leaf are sources of caffeic acid derivatives in herbal dietary supplements. Caffeic acid is used in cosmetics as an antioxidant., Potential health impacts: People may be exposed to caffeic acid through skin absorption or ingestion. Although there is evidence that caffeic acid is an anti-oxidant, studies of mice and rats that ingested caffeic acid found increased stomach tumors and kidney tumors. The International Agency for Research on Cancer (IARC) categorizes caffeic acid as a possible human carcinogen. California Proposition 65 lists caffeic acid as a carcinogen., Product count: 7, Methods of Manufacturing: Constituent of plants, probably occurs in plants only in conjugated forms, e.g., chlorogenic acid., Isolation from green coffee: Wolfrom et al., J. Agr. Food Chem. 8, 58 (1960), from roasted coffee: Krasemann, Arch. Pharm. 293, 721 (1960). Formation by acid hydrolysis of chlorogenic acid: Fiedler, Arzneimittel-Forsch. 4, 41 (1954), Whiting, Carr, Nature 180, 1479 (1957), Guern, C.A. 61, 9965h (1964)..

Technical Profile

What this product is

Caffeic acid is a chemical compound with CAS registry number 331-39-5 and molecular formula C9H8O4 (molecular weight 180.04 g/mol).

Identification

CAS number: 331-39-5

Its molecular formula C9H8O4 comprises 9 C, 8 H, 4 O atoms.

Also known as: Caffeic acid

Frequently Asked Questions

What is the CAS number of Caffeic acid?

The CAS registry number of Caffeic acid is 331-39-5.

What is the molecular formula and molecular weight of Caffeic acid?

Molecular formula C9H8O4, molecular weight 180.04 g/mol.

What other names is Caffeic acid known by?

It is also registered under: Caffeic acid.

What are the documented applications of Caffeic acid?

Recorded applications: Uses: A constituent of plants, Can be isolated form green or roasted coffee, [Merck Index] No known significance as commercial product, [HSDB] Caffeic acid is found in many fruits, vegetables, seasonings and beverages consumed by humans, principally in conjugated forms such as chlorogenic acid. [IARC], Caffeic acid is not know to be a significant commercial product. It is available as the trans isomer in research quantities at purities ranging from 97% to greater than 99%, the cis isomer of caffeic acid is not available commercially., This is a toxic chemical found in cigarettes or generated by tobacco combustion., Household Products: Cosmetics product ingredient: Caffeic acid, Also known as: 3-(3, 4-dihydroxyhenyl)-2-propenoic acid, Source: Caffeic acid (unrelated to caffeine) occurs naturally in plants such as lettuce. The human body can also convert chIorogenic acid (also a naturally occurring compound) into caffeic acid. Eastern purple coneflower and nettle leaf are sources of caffeic acid derivatives in herbal dietary supplements. Caffeic acid is used in cosmetics as an antioxidant., Potential health impacts: People may be exposed to caffeic acid through skin absorption or ingestion. Although there is evidence that caffeic acid is an anti-oxidant, studies of mice and rats that ingested caffeic acid found increased stomach tumors and kidney tumors. The International Agency for Research on Cancer (IARC) categorizes caffeic acid as a possible human carcinogen. California Proposition 65 lists caffeic acid as a carcinogen., Product count: 7, Methods of Manufacturing: Constituent of plants, probably occurs in plants only in conjugated forms, e.g., chlorogenic acid., Isolation from green coffee: Wolfrom et al., J. Agr. Food Chem. 8, 58 (1960), from roasted coffee: Krasemann, Arch. Pharm. 293, 721 (1960). Formation by acid hydrolysis of chlorogenic acid: Fiedler, Arzneimittel-Forsch. 4, 41 (1954), Whiting, Carr, Nature 180, 1479 (1957), Guern, C.A. 61, 9965h (1964)..

PubChem Public Data

Independent reference data for Caffeic acid (CAS 331-39-5), compiled from public chemistry databases.

Registry identifiers across databases

CAS 号	331-39-5
PubChem CID	689043
分子式	C9H8O4
分子量	180.04 g/mol
IUPAC 名称	(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
InChIKey	QAIPRVGONGVQAS-DUXPYHPUSA-N
UNII（FDA）	U2S3A33KVM
ChEBI 编号	CHEBI:16433

Computed descriptors

Molecular Weight	180.16
XLogP3	1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	180.04225873
Monoisotopic Mass	180.04225873
Topological Polar Surface Area	77.8
Heavy Atom Count	13

Physicochemical values on record

Melting Point	225
Melting Point	225 °C
Vapor Pressure	0.00000025 [mmHg]
LogP	1.15
LogP	log Kow = 1.15
LogP	1.29
Dissociation Constants	4.62 (at 25 °C)
Dissociation Constants	pKa = 4.62 at 25 °C
Collision Cross Section	133.2 Å² [M-H]-

Synonyms and trade names

caffeic acid; 3,4-Dihydroxycinnamic acid; 331-39-5; 3,4-Dihydroxybenzeneacrylic acid; 3-(3,4-Dihydroxyphenyl)-2-propenoic acid; Cinnamic acid, 3,4-dihydroxy-; (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid; 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-; 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene; 3-(3,4-Dihydroxyphenyl)propenoic acid; 4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene; NSC 57197; U2S3A33KVM; NSC-57197; NSC-623438; CHEBI:36281

Regulatory listings held on file

法规与食品接触	CIR / INCI: Cosmetics ingredient -> Conditioning/Emollient

GHS hazard classification

已通报的危害声明	H315 (62.7%), H319 (62.7%), H335 (61.4%), H351 (97.6%), H361 (53%)

What the public record says

Caffeic acid 的 CAS 号为 331-39-5，分子式 C9H8O4，分子量 180.04 g/mol。 UNII U2S3A33KVM; ChEBI 16433; InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-N. Melting Point: 225; Melting Point: 225 °C; Vapor Pressure: 0.00000025 [mmHg].

Source: PubChem / Wikidata; the batch COA governs where values differ.