5-Methyl-2-(isopropyl)phenyl isovalerate (CED0158522)

Record Information

Version

1.0

Creation Date

2026-04-04 12:36:48 UTC

Update Date

2026-05-20 19:05:31 UTC

SynCED ID

CED0158522

Secondary Accession Numbers

CHEM074413

Identification

Common Name

5-Methyl-2-(isopropyl)phenyl isovalerate

Class

Small Molecule

Description

5-Methyl-2-(isopropyl)phenyl isovalerate is an organic compound with the formula C15H22O2 and an average molecular weight of 234.34 g/mol. 5-Methyl-2-(isopropyl)phenyl isovalerate belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This substance is found in or released from one recorded source, specifically indoor air via air, dust, and atmospheric transport. The recorded exposure route for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Mass

234.339 g/mol

Monoisotopic Mass

234.162 g/mol

CAS Registry Number

69844-33-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)CC(=O)OC1=C(C=CC(C)=C1)C(C)C

InChI Identifier

InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3

InChI Key

NZIACPHCVAFJBR-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
2658.0 Log mg/kg [1500:4700]	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

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	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.435 Statistical Significance 0.0027 Supporting Reference Compounds 56 E-value 20.7079
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.284 Low confidence Statistical Significance 0.0449 Supporting Reference Compounds 136 E-value 349.543
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.255 Low confidence Statistical Significance 0.1952 Supporting Reference Compounds 472 E-value 1519.31
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.284 Low confidence Statistical Significance 0.1063 Supporting Reference Compounds 201 E-value 827.382
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.268 Low confidence Statistical Significance 0.0201 Supporting Reference Compounds 37 E-value 156.243
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.255 Low confidence Statistical Significance 0.0856 Supporting Reference Compounds 172 E-value 666.389
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.255 Low confidence Statistical Significance 0.1813 Supporting Reference Compounds 407 E-value 1411.64
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.255 Low confidence Statistical Significance 0.1759 Supporting Reference Compounds 372 E-value 1369.45
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.255 Low confidence Statistical Significance 0.1186 Supporting Reference Compounds 242 E-value 923.292
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.327 Statistical Significance 0.6329 Supporting Reference Compounds 1245 E-value 4927.31
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 0.0036 Supporting Reference Compounds 1 E-value 28.3371
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.275 Low confidence Statistical Significance 0.0109 Supporting Reference Compounds 48 E-value 84.8557
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.255 Low confidence Statistical Significance 0.0839 Supporting Reference Compounds 193 E-value 653.389
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.327 Statistical Significance 0.2386 Supporting Reference Compounds 305 E-value 1857.4
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.275 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 37 E-value 90.3829
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.255 Low confidence Statistical Significance 0.1908 Supporting Reference Compounds 332 E-value 1485.05
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.3 Statistical Significance 0.1077 Supporting Reference Compounds 174 E-value 838.747
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.276 Low confidence Statistical Significance 0.344 Supporting Reference Compounds 562 E-value 2678.25
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.264 Low confidence Statistical Significance 0.7404 Supporting Reference Compounds 1498 E-value 5764.11
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.232 Low confidence Statistical Significance 0.0108 Supporting Reference Compounds 1 E-value 84.3107
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.232 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 1 E-value 40.0145
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.232 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 1 E-value 40.0145
Click to view 3D structure	Acetylcholinesterase	K4JQ36	Laodelphax striatella	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.286 Low confidence Statistical Significance 3.90e-04 Supporting Reference Compounds 3 E-value 3.03612
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.254 Low confidence Statistical Significance 0.4406 Supporting Reference Compounds 553 E-value 3430.19
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.244 Low confidence Statistical Significance 0.0977 Supporting Reference Compounds 106 E-value 760.976