-
Name
N-OCTANOIC ACID P-TOLYL ESTER
- EINECS 261-803-1
- CAS No. 59558-23-5
- Article Data7
- CAS DataBase
- Density 0.95
- Solubility
- Melting Point
- Formula C15H22 O2
- Boiling Point 175 °C / 12mmHg
- Molecular Weight 234.338
- Flash Point 168 °C
- Transport Information
- Appearance
- Safety Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Caprylicacid, p-tolyl ester (3CI); Octanoic acid, p-tolyl ester (6CI); NSC 24727;p-Cresyl caprylate; p-Cresyl n-octanoate; p-Cresyl octanoate
- PSA 26.30000
- LogP 4.26090
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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