Basic information
- CAS
40654-37-3- Standard SMILES
CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1- InChIKey
NRYXPVLDVKIIMD-UHFFFAOYSA-N- Molecular formula
- C26H44O3
- Average molar mass
- 404.6 g/mol
- Monoisotopic mass
- 404.32904527
Names & identifiers
- Preferred name
- Methyl 4-(octadecyloxy)benzoate
- IUPAC
- methyl 4-octadecoxybenzoate
- English name
- RARECHEM AL BF 0390
- Molecular formula
- C26H44O3
- Molecular weight
- 404.63
Names & synonyms
METHYL 4-(OCTADECYLOXY)BENZOATERefChem:816072653-287-5Methyl-4-octadecyloxy-benzoate40654-37-3methyl 4-octadecyloxybenzoateSCHEMBL7171003CHEMBL3273799DTXSID20400548NRYXPVLDVKIIMD-UHFFFAOYSA-NAKOS024430407RARECHEM AL BF 0390
Show more names
Benzoic acid, 4-(octadecyloxy)-, methyl ester
Database identifiers
- CAS
40654-37-3- PubChem CID
- 4189536
- DTXSID
DTXSID20400548- ChEMBL
CHEMBL3273799- EC Number
- 653-287-5
- Nikkaji
- J33.753F
Properties
Computed structural properties
- XLogP
- 10.7
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 20
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 361
Physicochemical properties
- Melting point
- 74 · 74-76 °C(Solv: hexane (110-54-3))
- Boiling point
- 498.4 · 498.4±18.0 °C(Predicted)
- Density
- 0.936 · 0.936±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers3 total
Related reactions
16 records
Compound notes
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