3-coumaric acid, (E)-
Grundinformationen
- CAS
14755-02-3- Standard-SMILES
O=C(O)/C=C/c1cccc(O)c1- InChIKey
KKSDGJDHHZEWEP-SNAWJCMRSA-N- Summenformel
- C9H8O3
- Durchschnittliche Molmasse
- 164,16 g/mol
- Monoisotopische Masse
- 164,04734412
Überblick
3-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 3-coumarate.
Namen und Bezeichner
- Bevorzugter Name
- 3-coumaric acid, (E)-
- IUPAC
- (E)-3-(3-hydroxyphenyl)prop-2-enoic acid
- Englischer Name
- 3-Hydroxycinnamic acid
- Summenformel
- C9H8O3
- Molmasse
- 164.16
Namen und Synonyme
RefChem:259273-coumaric acid, (E)-3-Hydroxycinnamic acid14755-02-3M-COUMARIC ACID588-30-73-Coumaric acidm-Hydroxycinnamic acid(E)-3-(3-Hydroxyphenyl)acrylic acid3-(3-Hydroxyphenyl)acrylic acidtrans-3-Hydroxycinnamic acidtrans-m-Coumaric Acid
Weitere Namen anzeigen
coumarinic acidm-CoumarateAKOS B004108Coumaricacidcumaric acidAKOS BAR-2480COUMARIC ACID,3-META-COUMARICACID
trans-3-HydroxycinnamateCinnamic acid, m-hydroxy-2-propenoic acid, 3-(3-hydroxyphenyl)-, (2E)-(2E)-3-(3-hydroxyphenyl)prop-2-enoic acidMFCD00004390(E)-3-(3-hydroxyphenyl)prop-2-enoic acid(2E)-3-(3-hydroxyphenyl)acrylic acid2-Propenoic acid, 3-(3-hydroxyphenyl)-
Datenbank-Bezeichner
- CAS
14755-02-3、588-30-7- PubChem CID
- 637541
- DTXSID
DTXSID001336224- ChEMBL
CHEMBL98521- ChEBI
CHEBI:47925- UNII
- KWJ2DDJ34H
- EC Number
- 209-615-0、604-589-0
- Nikkaji
- J1.638A、J136.385I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 186
Experimentelle und physikochemische Eigenschaften
Melting Point192 - 194 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 193 · 193-195 °C(lit.)
- Siedepunkt
- 231.61 °C · 231.61°C (rough estimate)
- Dichte
- 1.1403 · 1.1403 (rough estimate)
- Brechungsindex
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- soluble in Methanol,Benzene,Ethanol,Ether
- pka
- 4.38 · 4.38±0.10(Predicted)
- Aggregatzustand
- Fine Crystalline Powder
- Farbe
- Beige
- Wasserlöslichkeit
- slightly soluble in water
- BRN
- 2690254 · 2690254
- InChI
- 1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
- InChIKey
- KKSDGJDHHZEWEP-SNAWJCMRSA-N
- SMILES
- OC(/C=C/C1=CC=CC(O)=C1)=O
- LogP
- 1.826 · 1.826 (est)
- CAS Datenbank
- 14755 · 14755-02-3(CAS DataBase Reference)
- NIST chemische Informationen
- m-Hydroxycinnamic acid(14755-02-3)
- EPA chemische Informationen
- 2 · 2-Propenoic acid, 3-(3-hydroxyphenyl)-, (2E)- (14755-02-3)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Gefahrenhinweise
Regulatory Information
3-Hydroxycinnamic acid: Does not have an individual approval but may be used under an appropriate group standard
3-Coumaric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
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