Caffeic acid（CAS 331-39-5）：分子式 C9H8O4、分子量 180.16。
| CAS号 | 331-39-5 |
|---|---|
| 分子式 | C9H8O4 |
| 分子量 | 180.16 |
| 熔点 | 225 |
| LogP | 1.15 |
| 应用领域 | 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). |
登记用途：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).。
Caffeic acid 是一种化工化合物，登记 CAS 号为 331-39-5，分子式 C9H8O4（分子量 180.16）。
登记 CAS 号：331-39-5
其分子式 C9H8O4 由 9 个碳、8 个氢、4 个氧 组成。
别名/同义词：Caffeic acid
Caffeic acid 的 CAS 登记号为 331-39-5。
分子式 C9H8O4，分子量 180.16。
别名/同义词：Caffeic acid。
登记用途：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).。
Caffeic acid（CAS 331-39-5）的独立参考数据，整理自公开化学数据库。
| 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 |
| 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 |
| 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 Ų [M-H]- |
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
| 法规与食品接触 | CIR / INCI: Cosmetics ingredient -> Conditioning/Emollient |
|---|
| 已通报的危害声明 | H315 (62.7%), H319 (62.7%), H335 (61.4%), H351 (97.6%), H361 (53%) |
|---|
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].
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Caffeic acid