OpenMRA DB
Summary
| Substance name | propan-2-yl butanoate | |
|---|---|---|
| CAS Number | 56-89-3 | |
| Molecular weight (g/mol) | 240.306 | |
| SMILES | C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N | |
| Chemical Function | Anti-static agent; Deodorizer; Filler; Flavouring and nutrient; Softener and conditioner | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | propan-2-yl butanoate | |
|---|---|---|
| CAS Number | 56-89-3 | |
| SMILES | C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N | |
| Chemical Function | Anti-static agent; Deodorizer; Filler; Flavouring and nutrient; Softener and conditioner | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Intermediate (Class II) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 8.37 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 481.43 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 58.22 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.55 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.2876 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.24 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.1 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | 1.078 (LOW reliability) | |
| Zebrafish embryo AC50 | 1856.28 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -5.08 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 190.03 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -11.5689 (MODERATE reliability) | |
| Melting Point | 260.5 °C (EXPERIMENTAL value) | |
| Hydrolysis | 1.19 (LOW reliability) | |
| Henry's Law | -8.7023 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.6335 log units (LOW reliability) | |
| KOC model | 1.2455 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 166.2149912200411 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 7.0 | |
| TPSA | 126.64 | |
| MolLogP | -0.8083999999999996 | |
| MolWt | 240.306 | |
| ExactMolWt | 240.023848864 | |
| HeavyAtomCount | 14.0 | |
| HeavyAtomMolWt | 228.21 | |
| NumAromaticRings | 0.0 | |
KRICT