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5431-31-2

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Basic Information
CAS No.: 5431-31-2
Name: hexyl hydroxy(phenyl)acetate
Article Data: 5
Molecular Structure:
Molecular Structure of 5431-31-2 (hexyl hydroxy(phenyl)acetate)
Formula: C14H20O3
Molecular Weight: 236.311
Density: 1.059g/cm3
Boiling Point: 344.6°C at 760 mmHg
Flash Point: 138.2°C
Safety: Mildly toxic by ingestion and skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.
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Chemistry

Molecular Structure of Hexyl mandelate (CAS NO. 5431-31-2):

IUPAC Name: Hexyl 2-hydroxy-2-phenylacetate 
Molecular Formula: C14H20O3
Molecular Weight:  236.306800 g/mol
XLogP3: 3.5
H-Bond Donor: 1
H-Bond Acceptor: 3
Canonical SMILES: CCCCCCOC(=O)C(C1=CC=CC=C1)O
InChI: InChI=1S/C14H20O3/c1-2-3-4-8-11-17-14(16)13(15)12-9-6-5-7-10-12/h5-7,9-10,13,15H,2-4,8,11H2,1H3
InChIKey: WTWKQARYVVXCNG-UHFFFAOYSA-N
Index of Refraction: 1.511
Molar Refractivity: 66.91 cm3
Molar Volume: 223 cm3
Surface Tension: 40.5 dyne/cm
Density: 1.059 g/cm3
Flash Point: 138.2 °C
Enthalpy of Vaporization: 62.12 kJ/mol
Boiling Point: 344.6 °C at 760 mmHg
Vapour Pressure: 2.48E-05 mmHg at 25 °C
Water Solubility: 250.5 mg/L at 25 °C 
BRN of Hexyl mandelate (CAS NO. 5431-31-2): 3135230

Toxicity Data With Reference

1.    

skn-rbt 10 mg/24H open MLD

     AIHAAP    American Industrial Hygiene Association Journal. 23 (1962),95.
2.    

orl-rat LD50:17 g/kg

     AIHAAP    American Industrial Hygiene Association Journal. 23 (1962),95.
3.    

skn-rbt LD50:15 g/kg

     AIHAAP    American Industrial Hygiene Association Journal. 23 (1962),95.

Safety Profile

Mildly toxic by ingestion and skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.

Specification

  Hexyl mandelate with cas registry number of 5431-31-2 is also called for 4-10-00-00571 (Beilstein Handbook Reference) ; AI 3-4202 ; AI3-04202 ; Benzeneacetic acid, alpha-hydroxy-, hexyl ester (9CI) ; Hexylester kyseliny mandlove ; Hexylester kyseliny mandlove [Czech] ; Mandelic acid, hexyl ester .