OpenMRA DB
Summary
| Substance name | 3,4-dimethylhexyl acetate | |
|---|---|---|
| CAS Number | 113158-40-0 | |
| Molecular weight (g/mol) | 333.727 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl | |
| Chemical Function | Antioxidant; Flavouring and nutrient | |
| GHS classification | Not Classified | |
Substance information
| Substance Name | 3,4-dimethylhexyl acetate | |
|---|---|---|
| CAS Number | 113158-40-0 | |
| SMILES | C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl | |
| Chemical Function | Antioxidant; Flavouring and nutrient | |
| GHS classification | Not Classified | |
| GHS descriptions | Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2105.93 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (MODERATE reliability) | |
| Thyroid Receptor Beta effect | Inactive (MODERATE reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.57 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.3592 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 2.16 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.2815 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0244 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.3633 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2016 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.467 (LOW reliability) | |
| Zebrafish embryo AC50 | 1389.17 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 4.17 (GOOD reliability) | |
|---|---|---|
| Water solubility | 270.03 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -8.75 (EXPERIMENTAL value) | |
| Melting Point | 158 °C (EXPERIMENTAL value) | |
| Hydrolysis | 2.12 (LOW reliability) | |
| Henry's Law | -8.5056 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.6423 log units (LOW reliability) | |
| KOC model | 3.1313 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 814.8705251533216 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.125 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 81.79 | |
| MolLogP | 4.125400000000002 | |
| MolWt | 333.727 | |
| ExactMolWt | 333.040400164 | |
| HeavyAtomCount | 23.0 | |
| HeavyAtomMolWt | 321.631 | |
| NumAromaticRings | 3.0 | |
KRICT