Phenols
Propyl Benzoate
苯甲酸丙酯
PHY-NP-16041 · Natural product research catalog
| Catalog number | PHY-NP-16041 |
|---|---|
| CAS number | 2315-68-6 |
| Molecular formula | C10H12O2 |
| Molecular weight | 164.204 g/mol |
| Chemical class | Phenols |
| Main reported source | Acca sellowiana |
| Purity / assay | Min. 98% Other purity specifications available on inquiry. |
Chemical structure
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
Larger pack sizes available — Request a quote
Request larger pack sizes / bulk quantity ↗
Telephone contact details will be published after launch.
Product information
Propyl Benzoate is listed in the Phenols section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | propyl benzoate |
|---|---|
| SMILES | CCCOC(=O)C1=CC=CC=C1 |
| InChIKey | UDEWPOVQBGFNGE-UHFFFAOYSA-N |
| Subclass / scaffold | 酚酸：Simple phenolic acids |
| PubChem CID | 16846 |
Computed properties
| Exact mass (Da) | 164.0837 | Predicted LogP | 2.2534 |
|---|---|---|---|
| Predicted TPSA (Ų) | 26.3 | H-bond donors | 0 |
| H-bond acceptors | 2 | Rotatable bonds | 3 |
Calculated values from the supplied dataset; not measured batch specifications.
View additional properties & classification
| Ring count | 1 |
|---|---|
| Aromatic rings | 1 |
| Fraction Csp³ | 0.3 |
| Synthetic accessibility score | 1.31 |
| QED score | 0.64 |
| Lipinski rule violations | 0 |
| NPClassifier pathway | Shikimates and Phenylpropanoids |
| NPClassifier superclass | Phenolic acids (C6-C1) |
| NPClassifier class | Simple phenolic acids |
| Parent SMILES | CCCOC(=O)c1ccccc1 |
| Parent formula | C10H12O2 |
| Parent molecular weight | 164.204 |
| Specified stereocenters | 0 |
| Unspecified stereocenters | 0 |
Reported natural occurrence
| Main reported source | Acca sellowiana |
|---|---|
| Reported source families | Myrtaceae; Anacardiaceae |
Reported natural occurrence does not establish the manufacturing origin of the supplied material.
View occurrence records & references
| LOTUS / Wikidata species | Acca sellowiana[1]; Mangifera indica[1]; clove[1] |
|---|---|
| All reported source families | Myrtaceae[2]; Anacardiaceae[1] |
| LOTUS species records | 3 |
| LOTUS reference records | 3 |
| COCONUT occurrence records | Aaptos aaptos; Acca sellowiana; Aconitum nevadense; Alseodaphne corneri; Annona impressivenia; Aspergillus unguis; Aulacocephalus temmincki; Bersama yangambiensis; Castanopsis sclerophylla; Conocephalum japonicum; Cordylanthus kingii; Crinipellis scabella; Croton cumingii; Cystophora scalaris; Disynaphia halimifolia; Doodia picta; Eragrostis viscosa; Eunicella cavolinii; Forsteronia refracta; Fridericia chica; Grewia mollis; Gymnocarpium robertianum; Heliotropium floridum; Heterotheca grandiflora; Hovenia acerba; Juglans nigra; Kaempferia marginata; Kaunia saltensis; Mangifera indica; Narcissus concolor |
| COCONUT organism records | 46 |
| COCONUT identifier | CNP0261819.0 |
Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific COA available on request; no PDF published yet |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.
