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Cas Database |
| Name |
p-Tolyl octanoate |
EINECS | 261-803-1 |
| CAS No. | 59558-23-5 | Density | 0.95 |
| PSA | 26.30000 | LogP | 4.26090 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C15H22 O2 | Boiling Point | 175 °C / 12mmHg |
| Molecular Weight | 234.338 | Flash Point | 168 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Caprylicacid, p-tolyl ester (3CI); Octanoic acid, p-tolyl ester (6CI); NSC 24727;p-Cresyl caprylate; p-Cresyl n-octanoate; p-Cresyl octanoate |
Article Data | 7 |
p-Tolyl octanoate Chemical Properties
Molecule structure of p-Tolyl octanoate (CAS NO.59558-23-5):
IUPAC Name: (4-Methylphenyl) octanoate
Molecular Weight: 234.33398 g/mol
Molecular Formula: C15H22O2
Density: 0.966 g/cm3
Boiling Point: 319.7 °C at 760 mmHg
Flash Point: 112.8 °C
Index of Refraction: 1.491
Molar Refractivity: 70.21 cm3
Molar Volume: 242.3 cm3
Polarizability: 27.83×10-24 cm3
Surface Tension: 33.9 dyne/cm
Enthalpy of Vaporization: 56.13 kJ/mol
Vapour Pressure: 0.000332 mmHg at 25 °C
XLogP3-AA: 5
H-Bond Acceptor: 2
Rotatable Bond Count: 8
Exact Mass: 234.16198
MonoIsotopic Mass: 234.16198
Topological Polar Surface Area: 26.3
Heavy Atom Count: 17
Complexity: 205
Canonical SMILES: CCCCCCCC(=O)OC1=CC=C(C=C1)C
InChI: InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
InChIKey: ALRYNTSLFYRKGF-UHFFFAOYSA-N
EINECS of p-Tolyl octanoate (CAS NO.59558-23-5): 261-803-1
p-Tolyl octanoate Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 16 (1978),697. | ||
| 2. | orl-rat LD50:1600 mg/kg | FCTXAV Food and Cosmetics Toxicology. 16 (1978),697. |
p-Tolyl octanoate Consensus Reports
Reported in EPA TSCA Inventory.
p-Tolyl octanoate Safety Profile
RTECS: RH0787500
Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
p-Tolyl octanoate Specification
p-Tolyl octanoate (CAS NO.59558-23-5) is also named as 4-06-00-02113 (Beilstein Handbook Reference) ; 4-Methylphenyl octanoate ; AI3-31049 ; BRN 3270557 ; FEMA No. 3733 ; Methylphenyl octanoate, p- ; Narcissin K ; Octanoic acid, 4-methylphenyl ester ; Octanoic acid, p-tolyl ester ; Tolyl octanoate, P- ; p-Cresyl caprylate ; p-Cresyl octanoate .
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