OpenMRA DB
Summary
| Substance name | octyl butanoate | |
|---|---|---|
| CAS Number | 110-39-4 | |
| Molecular weight (g/mol) | 200.322 | |
| SMILES | CCCCCCCCOC(=O)CCC | |
| Chemical Function | Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | octyl butanoate | |
|---|---|---|
| CAS Number | 110-39-4 | |
| SMILES | CCCCCCCCOC(=O)CCC | |
| Chemical Function | Deodorizer; Flavouring and nutrient; Fragrance; Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 12608.88 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.95 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 2.1 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 10.69 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.558 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1364 mg/L (MODERATE reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.1305 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.3177 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.86 (LOW reliability) | |
| Zebrafish embryo AC50 | 216.65 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 4.79 (LOW reliability) | |
|---|---|---|
| Water solubility | 7.21 mg/L (GOOD reliability) | |
| Vapour Pressure | -4.6222 (MODERATE reliability) | |
| Melting Point | -55.6 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.077 (LOW reliability) | |
| Henry's Law | -3.803 log atm-m3/mole (MODERATE reliability) | |
| KOA model | 6.0793 log units (LOW reliability) | |
| KOC model | 3.028 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 124.0 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 0.0 | |
| FractionCSP3 | 0.9166666666666666 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 9.0 | |
| TPSA | 26.3 | |
| MolLogP | 3.690200000000003 | |
| MolWt | 200.322 | |
| ExactMolWt | 200.177630008 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 176.13 | |
| NumAromaticRings | 0.0 | |
KRICT