CAS 32811-40-8 Coniferyl Alcohol (HCID 1549095)

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Grundinformationen

CAS: 32811-40-8
Standard-SMILES: COc1cc(/C=C/CO)ccc1O
InChIKey: JMFRWRFFLBVWSI-NSCUHMNNSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Überblick

Coniferol is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a pheromone, a volatile oil component, a monolignol, an animal metabolite, a mouse metabolite and a plant metabolite. It is a member of guaiacols and a phenylpropanoid. It is functionally related to an (E)-cinnamyl alcohol.

Namen und Bezeichner

Bevorzugter Name: Coniferyl Alcohol
IUPAC: 4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol
Englischer Name: Coniferyl alcohol
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

CONIFERYL ALCOHOL458-35-5Coniferolgamma-HydroxyisoeugenolConiferyl alcohol, E-4-Hydroxy-3-methoxycinnamic alcohol4-(3-Hydroxy-1-propenyl)-2-methoxyphenol3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenolE7SM92591PCHEBI:177454-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenol

Weitere Namen anzeigen

(E)-ConiferolFerulic Acid Impurity 9trans-3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-olPhenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-, (E)-Phenol, 4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxy-

4-[3-Hydroxy-1-propenyl]-2-methoxyphenol4-((E)-3-hydroxyprop-1-enyl)-2-methoxyphenolDTXSID9060029RefChem:7130Coniferyl Alcohol 1512Coniferyl Alcohol PhenolicDTXCID7040447207-277-9

Datenbank-Bezeichner

CAS: 32811-40-8、458-35-5
PubChem CID

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 168

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Other Aromatic Compounds

Melting Point74 °C

Vapor Pressure0.0000088 [mmHg]

Physical Description · 2 Einträge

Solid; [Merck Index] White or yellow hygroscopic powder; [Alfa Aesar MSDS]

Solid

Collision Cross Section128.6 Å² [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt: 170 · 170-171 °C
Siedepunkt: 332.2 · 332.2±0.0 °C(Predicted)
Dichte: 1.198 · 1.198±0.06 g/cm3(Predicted)
pka: 10.04 · 10.04±0.31(Predicted)
Aggregatzustand: Solid
Farbe: White to off-white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Not Classified

Gefahrenhinweise

Regulatory InformationPhenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Cinnamyl alcohol and Furulic acid.

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Not Classified