(4Z)-hept-4-en-2-yl salicylate (CED0068692)

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:09 UTC

Update Date

2026-08-28 07:55:23 UTC

Accession Number

CHEM044674

Identification

Common Name

(4Z)-hept-4-en-2-yl salicylate

Class

Small Molecule

Description

(4Z)-hept-4-en-2-yl salicylate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C14H18O3 and an average molecular weight of 234.29 g/mol. Industrially, it is used as a fragrance. It has been recorded in drinking water and water supply, with oral exposure being the recorded route of exposure.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z)-Hept-4-en-2-yl 2-hydroxybenzoic acid	Generator

Chemical Formula

C₁₄H₁₈O₃

Average Molecular Mass

234.295 g/mol

Monoisotopic Mass

234.126 g/mol

CAS Registry Number

873888-84-7

IUPAC Name

(4Z)-hept-4-en-2-yl 2-hydroxybenzoate

Traditional Name

(4Z)-hept-4-en-2-yl 2-hydroxybenzoate

SMILES

[H]\C(CC)=C(/[H])CC(C)OC(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C14H18O3/c1-3-4-5-8-11(2)17-14(16)12-9-6-7-10-13(12)15/h4-7,9-11,15H,3,8H2,1-2H3/b5-4-

InChI Key

AWFJMMINHWORIB-PLNGDYQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	4.55	ALOGPS
logP	4.59	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.68 m³·mol⁻¹	ChemAxon
Polarizability	25.76 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000j-5590000000-de48751c6cc68042c31d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9200000000-b80a7510a11af879e0cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fkd-9200000000-269aae47fb42f9febe16	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-5390000000-8af0fccec19bef92db78	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0016-9730000000-cfd0169dc4db1f66d612	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-d23c15ebdbdbff843da6	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2684.0	Log mg/kg	[1500:4800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	189.563
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	587.217
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	523.225
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	480.641
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	354.525
Click to view 3D structure	Shiga toxin subunit A	Q9FBI2	Shigella dysenteriae	Predicted (SEA)	13.2344
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	286.641
Click to view 3D structure	Cytochrome b	P24964	Sus scrofa	Predicted (SEA)	1.94623
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	618.356
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	181.311
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	453.472
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	453.627
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	628.165
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	277.143
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	380.293
Click to view 3D structure	D-alanine--D-alanine ligase	Q47758	Enterococcus faecalis (strain ATCC 700802 / V583)	Predicted (SEA)	23.8219
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1031.74
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM10	P87108	Saccharomyces cerevisiae S288c	Predicted (SEA)	169.633
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	486.013
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	383.252
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	223.583
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	1546.4
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	266.634
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	136.314
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	231.524