ChemFOnt: Showing chemical card for Dihydroconiferyl alcohol (CFc000283273)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:23 UTC

Chemfont ID

CFc000283273

Molecule Identification

Common Name

Dihydroconiferyl alcohol

Definition

Dihydroconiferyl alcohol, also known as 3-(4-guaiacyl)propanol or 3-(4-hydroxy-3-methoxyphenyl)-propan-1-ol, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Dihydroconiferyl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydroconiferyl alcohol can be found in lettuce and romaine lettuce, which makes dihydroconiferyl alcohol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-Guaiacyl)propanol	ChEBI
3-(4-Hydroxy-3-methoxyphenyl)-propan-1-ol	ChEBI
Guaiacyl propanol	ChEBI
4-Hydroxy-3-methoxy-benzenepropanol	Kegg
4-Hydroxy-3-methoxybenzenepropanol	PhytoBank
1-Guaiacyl-3-propanol	PhytoBank
3-(3-Methoxy-4-hydroxyphenyl)-1-propanol	PhytoBank
3-(3-Methoxy-4-hydroxyphenyl)propanol	PhytoBank
3-(4-Hydroxy-3-methoxyphenyl)-1-propanol	PhytoBank
3-(4-Hydroxy-3-methoxyphenyl)propanol	PhytoBank
3-(p-Hydroxy-m-methoxyphenyl)-1-propanol	PhytoBank
3-Guaiacyl-1-propanol	PhytoBank
4-(3-Hydroxypropyl)-2-methoxyphenol	PhytoBank
4-(3-Hydroxypropyl)guaiacol	PhytoBank
4-(gamma-Hydroxypropyl)-2-methoxyphenol	PhytoBank
4-(γ-Hydroxypropyl)-2-methoxyphenol	PhytoBank
4-Propanolguaiacol	PhytoBank
DHCA	PhytoBank
Guaiacyl-3-propanol	PhytoBank

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

IUPAC Name

4-(3-hydroxypropyl)-2-methoxyphenol

Traditional Name

dihydroconiferyl alcohol

CAS Registry Number

2305-13-7

SMILES

COC1=CC(CCCO)=CC=C1O

InChI Identifier

InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3

InChI Key

MWOMNLDJNQWJMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:4559 )
primary alcohol (CHEBI:4559 )
monomethoxybenzene (CHEBI:4559 )
Coniferyl alcohol derivatives (C10448 )
a small molecule (CPD-94 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303757)

Food

Vegetable

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Romaine lettuce (FooDB: FOOD00888)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.18 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.48	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.67 m³·mol⁻¹	ChemAxon
Polarizability	19.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon