Basic information
- CAS
24781-13-3- Standard SMILES
O=C(OCCCc1ccccc1)c1ccccc1O- InChIKey
GMHNYYKDPGWAJR-UHFFFAOYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Names & identifiers
- Preferred name
- 3-Phenylpropyl salicylate
- IUPAC
- 3-phenylpropyl 2-hydroxybenzoate
- English name
- 3-phenylpropyl salicylate
- Molecular formula
- C16H16O3
- Molecular weight
- 256.3
Names & synonyms
3-Phenylpropyl salicylate24781-13-33-PhenylpropylsalicylateBenzoic acid, 2-hydroxy-, 3-phenylpropyl ester3BE83JUF0VDTXSID3067021RefChem:8618193-PPSDTXCID1037149246-458-73-phenylpropyl 2-hydroxybenzoatephenylpropyl salicylate
Show more names
3-Phenylpropyl=2-hydroxybenzoateSalicylic acid 3-phenylpropyl ester
Propanol, 3-phenyl-, salicylateEINECS 246-458-7Salicylic acid, 3-phenylpropyl esterUNII-3BE83JUF0VBRN 2120148S 223-phenyl propyl salicylateSCHEMBL11066132
Database identifiers
- CAS
24781-13-3- PubChem CID
- 90607
- DTXSID
DTXSID3067021- UNII
- 3BE83JUF0V
- EC Number
- 246-458-7
- Nikkaji
- J48.326E
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Boiling point
- 359.54 °C · 359.54°C (rough estimate)
- Density
- 1.132 · 1.1320 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- form
- solid
- InChI
- 1S/C16H16O3/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,17H,6,9,12H2
- InChIKey
- GMHNYYKDPGWAJR-UHFFFAOYSA-N
- SMILES
- O=C(OCCCC1=CC=CC=C1)C(C=CC=C2)=C2O
- LogP
- 4.84 · 4.840
- FDA UNII
- 3 BE83JUF0V · 3BE83JUF0V
- EPA Substance Registry System
- 2 · Benzoic acid, 2-hydroxy-, 3-phenylpropyl ester (24781-13-3)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Hazard statements
- 413 · H413
- WGK Germany
- 3 · WGK 3
- TSCA
- TSCA listed
- Storage Class
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 3-phenylpropyl ester
Benzoic acid, 2-hydroxy-, 3-phenylpropyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H413
- Hazard Classifications
- Aquatic Chronic 4
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-hydroxy-, 3-phenylpropyl ester: INACTIVE
Suppliers4 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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