Benzenepropanoic acid, 4-hydroxy-, methyl ester
Grundinformationen
- CAS
5597-50-2- Standard-SMILES
COC(=O)CCc1ccc(O)cc1- InChIKey
XRAMJHXWXCMGJM-UHFFFAOYSA-N- Summenformel
- C10H12O3
- Durchschnittliche Molmasse
- 180,2 g/mol
- Monoisotopische Masse
- 180,07864424
Überblick
Methyl 3-(4-hydroxyphenyl)propionate is a methyl ester resulting from the formal condensation of the carboxy group of phloretic acid with methanol. It is a nitrification inhibitor and a plant growth regulator. It has a role as a nitrification inhibitor and a plant growth regulator. It is a methyl ester and a member of phenols. It is functionally related to a phloretic acid.
Namen und Bezeichner
- Bevorzugter Name
- Benzenepropanoic acid, 4-hydroxy-, methyl ester
- IUPAC
- methyl 3-(4-hydroxyphenyl)propanoate
- Englischer Name
- Methyl 3-(4-hydroxyphenyl)propionate
- Summenformel
- C10H12O3
- Molmasse
- 180.2
Namen und Synonyme
Methyl 3-(4-hydroxyphenyl)propionate5597-50-2Methyl 3-(4-hydroxyphenyl)propanoateBenzenepropanoic acid, 4-hydroxy-, methyl esterWAT13AU7XB4-Hydroxybenzenepropanoic acid methyl esterCHEBI:176565DTXSID90204550methyl 3-[4-hydroxyphenyl)propionateRefChem:814889DTXCID20127041623-567-1
Weitere Namen anzeigen
4-hydroxy-benzenepropanoic acid methyl esterMethyl p-hydroxyphenylpropionateEsmolol Impurity 11 HClMethyl 4-hydroxyphenylpropionateMethyl 3-(4-hydroxyphenyl)propiotep-Dihydrocoumaric acid methyl ester
Methyl3-(4-hydroxyphenyl)propionateMFCD000715773-(4-Hydroxyphenyl)propionic Acid Methyl EsterMethyl phloretateMethyl p-hydroxyhydrocinnamateHydrocinnamic acid, p-hydroxy-, methyl esterMethyl 3-(p-hydroxyphenyl)propionateMethyl 4-hydroxyhydrocinnamate
Datenbank-Bezeichner
- CAS
5597-50-2- PubChem CID
- 79706
- DTXSID
DTXSID90204550- ChEMBL
CHEMBL445197- ChEBI
CHEBI:176565- UNII
- WAT13AU7XB
- EC Number
- 623-567-1
- Nikkaji
- J101.862K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 160
Physikochemische Eigenschaften
- Schmelzpunkt
- 39 · 39-41 °C (lit.)
- Siedepunkt
- 108 °C/11 · 108 °C/11 mmHg (lit.)
- Dichte
- 1.1272 · 1.1272 (rough estimate)
- Brechungsindex
- 1.516 · 1.5160 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Soluble in chloroform and methanol.
- Aggregatzustand
- Powder
- pka
- 9.89 · 9.89±0.15(Predicted)
- Farbe
- White transparent
- InChI
- 1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3
- InChIKey
- XRAMJHXWXCMGJM-UHFFFAOYSA-N
- SMILES
- COC(=O)CCc1ccc(O)cc1
- CAS Datenbank
- 5597 · 5597-50-2(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzenepropanoic acid, 4-hydroxy-, methyl ester(5597-50-2)
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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2918290000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
VerwendenMethyl 3-(4-hydroxyphenyl)propionate may be used in the enzymatic coupling of saccharides to protein.
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