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| CAS No.: | 331-39-5 |
|---|---|
| Name: | Caffeic acid |
| Article Data: | 165 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H8O4 |
| Molecular Weight: | 180.16 |
| Synonyms: | Cinnamicacid, 3,4-dihydroxy- (8CI);3,4-Dihydroxybenzeneacrylic acid;3,4-Dihydroxycinnamic acid;3-(3,4-Dihydroxyphenyl)-2-propenoic acid;3-(3,4-Dihydroxyphenyl)propenoic acid;4-(2-Carboxyethenyl)-1,2-dihydroxybenzene;4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene;NSC 57197;NSC 623438; |
| EINECS: | 206-361-2 |
| Density: | 1.478 g/cm3 |
| Melting Point: | 211-213 °C (dec.)(lit.) |
| Boiling Point: | 416.8 °C at 760 mmHg |
| Flash Point: | 220 °C |
| Solubility: | soluble in hot water |
| Appearance: | Light yellow to greenish-yellow powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-40-63-68 |
| Safety: | 26-36/37/39-36 |
| PSA: | 77.76000 |
| LogP: | 1.19560 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
| Conditions | Yield |
|---|---|
| With silica gel at 110 - 120℃; for 0.0833333h; Condensation; Solid-phase reaction; Decarboxylation; microwave irradiation; | 76% |
| With pyridine; aniline In toluene at 95℃; | 55.7% |
| With pyridine; aniline In toluene for 2h; Reflux; | 44.2% |
| Conditions | Yield |
|---|---|
| With sodium dihydrogenphosphate at 25℃; for 0.25h; pH=7; Reagent/catalyst; Glovebox; | 50% |
| With dipotassium hydrogenphosphate; iron(II) sulfate; citric acid at 30℃; for 1h; Product distribution; pH 5.0, investigated effects of various metal ions and various compounds and enzymes; | |
| With leaves Silene dioica at 30℃; for 0.166667h; Mechanism; incubation with glucose-6-posphate and NADP; |
- 40918-96-5
methyl (2E)-3-(1,3-benzodioxol-5-yl)acrylate
- 331-39-5
caffeic acid
| Conditions | Yield |
|---|---|
| Stage #1: methyl (2E)-3-(1,3-benzodioxol-5-yl)acrylate With boron tribromide In chloroform at 25℃; for 16h; Stage #2: With sodium hydrogencarbonate In chloroform; water at 25℃; pH=7; | 38.3% |
| Conditions | Yield |
|---|---|
| With oxygen; copper(II) perchlorate; ascorbic acid In water | 24% |
| In various solvent(s) at 37℃; for 1h; Product distribution; Mechanism; air, phenobarbital-induced rat liver microsomes NADPH, pH = 7.4; other enzymatic system; |
- 140-10-3
(E)-3-phenylacrylic acid
A
- 13080-39-2
1-[3-(4-hydroxyphenyl)-2-propenoate]-β-D-glucopyranoside
B
- 331-39-5
caffeic acid
C
- 7400-08-0
p-Coumaric Acid
| Conditions | Yield |
|---|---|
| In ethanol; water at 25℃; for 72h; cell culture of Nicotiana tabacum; |
- 1049703-62-9
chlorogenic acid
A
- 331-39-5
caffeic acid
B
- 77-95-2, 1010-25-9, 7216-27-5, 23804-29-7, 23804-41-3, 23804-44-6, 36413-60-2, 135558-83-7, 135558-85-9, 470-63-3, 562-73-2, 23804-34-4, 23804-38-8
1,3,4,5-tetrahydroxy-cyclohexanecarboxylic acid
C
- 2450-53-5, 16758-05-7, 89919-61-9, 89919-62-0, 101222-97-3
3,5-dicaffeoylquinic acid
| Conditions | Yield |
|---|---|
| at 30℃; for 0.5h; pH 6.4; enzyme from Ipomoea batatas; |
- 92279-06-6
3-(3',4'-dioxo-1',5'-cyclohexadienyl)propenoic acid
- 873-55-2
sodium benzenesulfonate
A
- 331-39-5
caffeic acid
B
- 58058-71-2
6'-phenysulfonylcaffeic acid
C
- 58058-69-8
5'-phenysulfonylcaffeic acid
| Conditions | Yield |
|---|---|
| With O at 30℃; for 48h; alkaline solution, pH 10.0; |
- 202650-88-2
3-caffeoylquinic acid
- 331-39-5
caffeic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; ethanol for 4h; Heating; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water at 90℃; for 2h; Product distribution; study of the acid hydrolysis; |
- 104777-68-6
3,4-dihydroxy-β-phenethyl-O-β-D-glucopyranosyl-(1->3)-4-O-caffeoyl-β-D-glucopyranoside
- 331-39-5
caffeic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 50℃; for 1h; Product distribution; |
- 33148-24-2Cyclobutane, 1,1,2-trimethyl-
- 3319-31-1Trioctyl trimellitate
- 3321-06-0Denaverine
- 3321-80-01-methyl-3-piperidyl benzilate
- 332350-93-3Phosphonium, triphenyl(phenylmethyl)-, salt with 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-1-butanesulfonamide (1:1)
- 33240-34-5Cyclopentylmagnesium Bromide
- 33281-91-3trans-2-(1-mercapto-1-methylethyl)-5-methylcyclohexan-1-one
- 333-27-7Methyl trifluoromethanesulfonate
- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
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Chemistry
Molecular Formula: C9H8O4
Molecular Weight: 180.16 g/mol
EINECS: 206-361-2
Index of Refraction: 1.706
Molar Refractivity: 47.47 cm3
Molar Volume: 121.8 cm3
Surface Tension: 77.8 dyne/cm
Density: 1.478 g/cm3
Flash Point: 220 °C
Enthalpy of Vaporization: 70.65 kJ/mol
Boiling Point: 416.8 °C at 760 mmHg
Vapour Pressure: 1.08E-07 mmHg at 25 °C
Melting point: 34-39 °C
Storage tempreture: Store at RT.
Water solubility: Soluble in hot water
Solubility: Ethanol : 50 mg/mL
Appearance: Light yellow to greenish-yellow powder
Structure of Caffeic acid (CAS NO.331-39-5):
IUPAC Name: (E)-3-(3,4-Dihydroxyphenyl)prop-2-enoic acid
Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
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+
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Product Category of Caffeic acid (CAS NO.331-39-5): Pharmaceutical Intermediates;Aromatic Cinnamic Acids, Esters and Derivatives;Cinnamic acid;Organic acids;Antioxidant;Biochemistry
Uses
Caffeic acid (CAS NO.331-39-5) may be the active ingredient in caffenol, a do-it-yourself black and white photographic developer made from instant coffee. It is also used as a matrix in MALDI mass spectroscopy analyses, and is a key intermediate in the biosynthesis of lignin, one of the principal sources of biomass.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 721mg/kg (721mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984. | |
| rat | LDLo | intraperitoneal | 1500mg/kg (1500mg/kg) | Toxicology and Applied Pharmacology. Vol. 36, Pg. 227, 1976. |
Caffeic acid (CAS NO.331-39-5) hasn't been listed as a carcinogen by NTP, IARC, ACGIH, or CA Prop 65. And the toxicological properties have not been fully investigated. You can see actual entry in RTECS for complete information.
Safety Profile
Moderately toxic by intraperitoneal route. An experimental teratogen. Mutation data reported. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: 
Xn,
Xi
Risk Statements: 36/37/38-40-63-68
R36/37/38:Irritating to eyes, respiratory system and skin.
R40:Limited evidence of a carcinogenic effect.
R63:Possible risk of harm to the unborn child.
R68:Possible risk of irreversible effects.
Safety Statements: 26-36/37/39-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
Specification
Caffeic acid , its cas register number is 331-39-5. It also can be called 3,4-Dihydroxycinnamic acid ; 3,4-Dihydroxybenzeneacrylic acid ; and 3-(3,4-Dihydroxy phenyl)-2-propenoic acid . It is a naturally occurring organic compound, and is found in all plants because it is a key intermediate in the biosynthesis of lignin. It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately.
In addition, Caffeic acid (CAS NO.331-39-5) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, strong acids, strong bases, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: Carbon monoxide, carbon dioxide.
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