SODIUM 3-METHOXY-4-HYDROXYCINNAMATE

Relevant Data

Food Additives Approved by WHO:

SODIUM 3-METHOXY-4-HYDROXYCINNAMATE [show]

General Information

Mainterm	SODIUM 3-METHOXY-4-HYDROXYCINNAMATE
Doc Type	EAF
CAS Reg.No.(or other ID)	24276-84-4
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23669636
IUPAC Name	sodium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI	InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;
InChI Key	NCTHNHPAQAVBEB-WGCWOXMQSA-M
Canonical SMILES	COC1=C(C=CC(=C1)C=CC(=O)[O-])O.[Na+]
Molecular Formula	C10H9NaO4
Wikipedia	sodium ferulate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	216.168
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	230.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O C A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A I y D o A A B g C I A i D S C A A C C A A g I A A I i A A G i M g N J i K G M R q A c C M k w B E L u Y e A w B A O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = =
Topological Polar Surface Area	69.6
Monoisotopic Mass	216.04
Exact Mass	216.04
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Hydroxycinnamic acids
Alternative Parents	Coumaric acids and derivatives Alkyl aryl ethers Cinnamic acids Methoxybenzenes Organic oxides Monocarboxylic acids and derivatives Carboxylic acids Styrenes Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organic sodium salts Anisoles Phenoxy compounds Methoxyphenols Carbonyl compounds Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid - Coumaric acid or derivatives - Hydroxycinnamic acid - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid salt - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic sodium salt - Organic salt - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

From ClassyFire