3-(p-Methoxyphenyl)propionsure

3-(p-Methoxyphenyl)propionic acid

HCID 95750CAS 1929-29-9

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Grundinformationen

Standard-SMILES: COc1ccc(CCC(=O)O)cc1
InChIKey: FIUFLISGGHNPSM-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: 3-(p-Methoxyphenyl)propionic acid
IUPAC: 3-(4-methoxyphenyl)propanoic acid
Lokaler Name: 3-(p-Methoxyphenyl)propionsure
Englischer Name: 3-(4-Methoxyphenyl)propionic acid
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

EINECS 217-678-0NSC 51509NSC 33134NSC 134095RefChem:495792217-678-03-(p-methoxyphenyl)propionic acid1929-29-93-(4-Methoxyphenyl)propionic acid3-(4-Methoxyphenyl)propanoic acidBenzenepropanoic acid, 4-methoxy-p-Methoxyhydrocinnamic acid

Weitere Namen anzeigen

AKOS NCG-0018RARECHEM AL BO 0344TIMTEC-BB SBB0037484-Methoxyphenylpropiinic Acid3-(4-methoxyphenyl)propanoate4-Methoxybenzenepropanoic acid

4-Methoxyhydrocinnamic acidMFCD000027773-(4-Methoxy-phenyl)-propionic acidHydrocinnamic acid, p-methoxy-3-(4-methoxyphenyl)-propionic acidBBL0021593-(4-Methoxyphenyl)propionic acid, 98%EN300-21051

Datenbank-Bezeichner

CAS: 1929-29-9、25173-37-9
PubChem CID: 95750
DTXSID: DTXSID20871855
ChEMBL: CHEMBL1738950
EC Number: 217-678-0
Nikkaji: J149.917C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-100 °C (lit.)
Siedepunkt: 194 °C · 194 °C / 15mmHg
Dichte: 1.144 · 1.144±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.71 · 4.71±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 1953326 · 1953326
InChI: InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKey: FIUFLISGGHNPSM-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(OC)C=C1
CAS Datenbank: 1929 · 1929-29-9(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-(4-Methoxyphenyl)propionic acid(1929-29-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-(4-Methoxyphenyl)propionic acid is a nutrient solution that can be used to inhibit microbial growth by binding to the active site of enzymes such as carbonyl group, formation rate, acidic ph, chlorogenic acids, cinnamic acid derivatives.