OpenMRA DB
Summary
| Substance name | 1-(1-butoxypropan-2-yloxy)propan-2-ol | |
|---|---|---|
| CAS Number | 127-17-3 | |
| Molecular weight (g/mol) | 88.06199999999998 | |
| SMILES | CC(=O)C(=O)O | |
| Chemical Function | Deodorizer; Flavouring and nutrient; Fragrance; No specific technical function; pH regulating agent | |
| GHS classification | H314; H318 | |
Substance information
| Substance Name | 1-(1-butoxypropan-2-yloxy)propan-2-ol | |
|---|---|---|
| CAS Number | 127-17-3 | |
| SMILES | CC(=O)C(=O)O | |
| Chemical Function | Deodorizer; Flavouring and nutrient; Fragrance; No specific technical function; pH regulating agent | |
| GHS classification | H314; H318 | |
| GHS descriptions | H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | - | |
|---|---|---|
| Developmental Toxicity | - | |
| Carcinogenicity | - | |
| Acute Toxicity (LD50) | - | |
| Skin Sensitization | - | |
| Skin Irritation | - | |
| Eye Irritation | - | |
| Estrogen Receptor-mediated effect | - | |
| Androgen Receptor-mediated effect | - | |
| Thyroid Receptor Alpha effect | - | |
| Thyroid Receptor Beta effect | - | |
| GlucocorticoidReceptor | - | |
| Thyroperoxidase Inhibitory Activity | - | |
| Endocrine Disruptor activity screening | - | |
| Cramer classification | - | |
| Hepatotoxicity | - | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | - | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | - | |
| Daphnia Magna LC50 48h (EPA) | - | |
| Algae Acute (EC50) Toxicity | - | |
| Fish Chronic (NOEC) Toxicity | - | |
| Daphnia Magna Chronic (NOEC) Toxicity | - | |
| Algae Chronic (NOEC) Toxicity | - | |
| Bee acute toxicity | - | |
| Earthworm Toxicity | - | |
| Zebrafish embryo AC50 | - | |
Physical-Chemical Property
| LogP model | - | |
|---|---|---|
| Water solubility | - | |
| Vapour Pressure | - | |
| Melting Point | - | |
| Hydrolysis | - | |
| Henry's Law | - | |
| KOA model | - | |
| KOC model | - | |
Computed Properties
| BertzCT | 66.03910001730776 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.3333333333333333 | |
| NumHeteroatoms | 3.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 54.37 | |
| MolLogP | -0.3400000000000001 | |
| MolWt | 88.06199999999998 | |
| ExactMolWt | 88.016043988 | |
| HeavyAtomCount | 6.0 | |
| HeavyAtomMolWt | 84.02999999999999 | |
| NumAromaticRings | 0.0 | |
KRICT