2-Propylheptyl 2-methylprop-2-enoate (CED0088669)

Record Information

Version

1.0

Creation Date

2026-03-31 16:59:09 UTC

Update Date

2026-08-19 07:49:11 UTC

SynCED ID

CED0088669

Secondary Accession Numbers

CHEM057113

Identification

Common Name

2-Propylheptyl 2-methylprop-2-enoate

Class

Small Molecule

Description

2-Propylheptyl 2-methylprop-2-enoate is an organic compound with the formula C14H26O2 and an average molecular weight of 226.35 g/mol. 2-Propylheptyl 2-methylprop-2-enoate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in one recorded source: indoor air, specifically within air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Mass

226.350 g/mol

Monoisotopic Mass

226.193 g/mol

CAS Registry Number

149855-64-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCC(CCC)COC(=O)C(=C)C

InChI Identifier

InChI=1S/C14H26O2/c1-5-7-8-10-13(9-6-2)11-16-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3

InChI Key

UKQUXDRVODMRIU-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5333.0 Log mg/kg [3000:9500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000657	Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 4.10e-04 Supporting Reference Compounds 1 E-value 3.19182
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.28 Low confidence Statistical Significance 1.60e-04 Supporting Reference Compounds 1 E-value 1.24559
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.94062
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.333 Statistical Significance 0.0247 Supporting Reference Compounds 89 E-value 192.288
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.275 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 40 E-value 27.4029
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.275 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 21 E-value 21.6421
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.86277
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.275 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 31 E-value 22.4206
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.264 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.269 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 30 E-value 16.6597
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.333 Statistical Significance 7.70e-04 Supporting Reference Compounds 3 E-value 5.99439
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.261 Low confidence Statistical Significance 7.70e-04 Supporting Reference Compounds 2 E-value 5.99439
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.27 Low confidence Statistical Significance 0.0465 Supporting Reference Compounds 197 E-value 361.765
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.27 Low confidence Statistical Significance 0.0622 Supporting Reference Compounds 127 E-value 484.534
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.255 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.8331
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.262 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 40 E-value 36.122
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.269 Low confidence Statistical Significance 8.20e-04 Supporting Reference Compounds 3 E-value 6.38364
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.333 Statistical Significance 5.60e-04 Supporting Reference Compounds 3 E-value 4.35956
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.27 Low confidence Statistical Significance 0.0053 Supporting Reference Compounds 21 E-value 41.5715
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.269 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 9 E-value 9.73115
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.27 Low confidence Statistical Significance 0.1315 Supporting Reference Compounds 192 E-value 1023.95
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.262 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 20 E-value 24.6004
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.244 Low confidence Statistical Significance 0.0939 Supporting Reference Compounds 102 E-value 730.771
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.244 Low confidence Statistical Significance 0.1305 Supporting Reference Compounds 106 E-value 1016.01
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.27 Low confidence Statistical Significance 0.0044 Supporting Reference Compounds 15 E-value 34.0201