Grundinformationen
- Standard-SMILES
COc1cc(C=CC(=O)O)cc(OC)c1O- InChIKey
PCMORTLOPMLEFB-UHFFFAOYSA-N- Summenformel
- C11H12O5
- Durchschnittliche Molmasse
- 224,21 g/mol
- Monoisotopische Masse
- 224,06847348
Überblick
Sinapic acid is a matrix for matrix-assisted laser desorption technique for protein MW determination. It is also a constituent of propolis.
Namen und Bezeichner
- Bevorzugter Name
- Sinapic acid
- IUPAC
- 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
- Lokaler Name
- 4-Hydroxy-3,5-dimethoxyzimtsure
- Englischer Name
- 4-Hydroxy-3,5-dimethoxycinnamic acid
- Summenformel
- C11H12O5
- Molmasse
- 224.21
Namen und Synonyme
530-59-6UNII-P0I60993ECCHEBI:77131NSC-59261RefChem:50015208-487-32-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-3,5-Dimethoxy-4-hydroxycinnamic acidSinapic acid4-Hydroxy-3,5-dimethoxycinnamic acidMFCD000044013-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
Weitere Namen anzeigen
SINAPINIC ACID(E)-3-(4-hydroxy-3,5-diMethoxyphenyl)acrylic acidtrans-3,5-Dimethoxy-4-hydroxycinnamic acidNSC 59261Dimethoxy MSSynapoic acidSynapitic AcidSIMPLEXOLIN(RG)
(EZ)-sinapic acidSCHEMBL37313orb1303795DTXSID40862129WLZ4748PCMORTLOPMLEFB-UHFFFAOYSA-NHMS3372O09HAA36237
Datenbank-Bezeichner
- CAS
530-59-6、7362-37-0- PubChem CID
- 10743
- DTXSID
DTXSID40862129- EC Number
- 208-487-3
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 76 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 249
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
Flavoring AgentsEU Flavoring substances
Physical DescriptionLight yellow powder; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 202 °C · ~202 °C
- Siedepunkt
- 285.61 °C · 285.61°C (rough estimate)
- Dichte
- 1.1478 · 1.1478 (rough estimate)
- Brechungsindex
- 1.472 · 1.4720 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- 2 O: · H2O: slightly soluble
- Aggregatzustand
- powder
- pka
- 4.53 · 4.53±0.10(Predicted)
- Farbe
- white
- Geruch (Odor)
- 100 % · at 100.00%. odorless
- Wasserlöslichkeit
- insoluble
- BRN
- 2130006 · 2130006
- Stabilität
- Stable. Incompatible with strong oxidizing agents, strong bases. Combustible.
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING
- InChI
- 1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
- InChIKey
- PCMORTLOPMLEFB-ONEGZZNKSA-N
- SMILES
- COc1cc(\C=C\C(O)=O)cc(OC)c1O
- LogP
- 0.997 · 0.997 (est)
- CAS Datenbank
- 530 · 530-59-6(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Cinnamic acid, 4-hydroxy-3,5-dimethoxy-(530-59-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (99.5%): 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 200 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See trans-Ferulic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (99.5%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Uses
A matrix for matrix-assisted laser desorption technique for protein MW determination; a constituent of propolis. [ChemIDplus]
Synthetic Polymer MALDI Matrix Compounds
Anwendungen
Verwenden4-Hydroxy-3,5-dimethoxycinnamic acid is a commonly used matrix in MALDI mass spectrometry. It is a useful matrix for a wide variety of peptides and proteins. It serves well as a matrix for MALDI due to its ability to absorb laser radiation and to also donate protons (H+) to the analyte of interest.
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Ergänzende Hinweise
DefinitionChEBI: A monohydroxycinnamic acid that is cinnamic acid in which the phenyl hydrogens at positions 3, 4, and 5 are replaced by methoxy, hydroxy, and methoxy groups, respectively.
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