Phenol, 4-(3-hydroxy-1-propenyl)-
Basic information
- CAS
3690-05-9- Standard SMILES
OCC=Cc1ccc(O)cc1- InChIKey
PTNLHDGQWUGONS-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Overview
4-hydroxycinnamyl alcohol has been reported in Alpinia officinarum, Melanthera prostrata, and other organisms with data available.
Names & identifiers
- Preferred name
- Phenol, 4-(3-hydroxy-1-propenyl)-
- IUPAC
- 4-(3-hydroxyprop-1-enyl)phenol
- English name
- p-Coumaryl alcohol
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
4-(3-hydroxyprop-1-enyl)phenolPhenol, 4-(3-hydroxy-1-propenyl)-RefChem:1094910MFCD02169461(E)-4-(3-Hydroxyprop-1-en-1-yl)phenolp-Cumaric alcohol; p-Hydroxycinnamic alcoholp-hydroxy cinnamyl alcoholTimTec1_004832Oprea1_369026SCHEMBL221968orb1684348orb3139776
Show more names
p-Coumaric alcoholp-Coumaryl alcoholp-Hydroxycinnamic alcohol4-hydroxycinnamyl alcoholp-Coumaroyl alcohol3-(4-hydroxyphenyl)-1-propanep-Coumaryl alcohol (Standard)4-(3-Hydroxy-1-propenyl)phenol3-(4-Hydroxyphenyl)allyl alcohol3-(p-Hydroxyphenyl)-2-propen-1-ol
3-(4-hydroxyphenyl)-2-propenolPTNLHDGQWUGONS-UHFFFAOYSA-NDTXSID201356939AKOS0174049714-[(E)-3-hydroxy-1-propenyl]phenolFC145653SY225810B0005-179738
Database identifiers
- CAS
3690-05-9- PubChem CID
- 94274
- DTXSID
DTXSID201356939
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 124
Physicochemical properties
- Melting point
- 124 °C · 124 °C
- Boiling point
- 323.5 · 323.5±22.0 °C(Predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.95 · 9.95±0.30(Predicted)
- form
- Solid
- color
- White to Off-White
- Major Application
- food and beverages
- InChI
- InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2
- InChIKey
- PTNLHDGQWUGONS-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(C=CCO)C=C1
- FDA UNII
- 61 POZ1QQ11 · 61POZ1QQ11
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P302+P352-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Usesp-Coumaryl Alcohol is a monolignon which is used to synthesize lignin through a biosynthetic enzyme-catalyzed phenol dehydrogenation reaction.
Additional notes
DefinitionChEBI: A primary alcohol being cinnamyl alcohol hydroxylated at C-4 of the phenyl ring.
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Related reactions
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Compound notes
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