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| CAS No.: | 122-72-5 |
|---|---|
| Name: | 3-PHENYLPROPYL ACETATE |
| Article Data: | 139 |
| Molecular Structure: | |
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| Formula: | C11H14 O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | 1-Propanol,3-phenyl-, acetate (6CI,7CI,8CI); Benzenepropanol, acetate (9CI);(3-Acetoxypropyl)benzene; 1-Acetoxy-3-phenylpropane; 3-Acetoxy-1-phenylpropane;3-Phenyl-1-propanol acetate; 3-Phenyl-1-propyl acetate; 3-Phenylpropyl acetate;Acetic acid 3-phenylpropyl ester; Hydrocinnamyl acetate; NSC 404453; g-Phenylpropyl acetate |
| EINECS: | 204-569-8 |
| Density: | 1.012g/mLat 25°C(lit.) |
| Melting Point: | -60 °C |
| Boiling Point: |
244 °C(lit.) |
| Flash Point: | >230°F |
| Solubility: | 392.148mg/L at 25℃ |
| Appearance: | CLEAR COLOURLESS LIQUID |
| Safety: | Mildly toxic by ingestion. Combustible liquid. When heated to decomposition it emits acrid smoke and fumes. |
| PSA: | 26.30000 |
| LogP: | 2.18230 |
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Chemistry
Molecular Structure of 3-Phenylpropyl acetate (CAS NO. 122-72-5):
EINECS: 204-569-8
IUPAC Name: 3-Phenylpropyl acetate
Molecular Formula: C11H14O2
Molecular Weight: 178.227660 g/mol
XLogP3: 2.5
H-Bond Donor: 0
H-Bond Acceptor: 2
Canonical SMILES: CC(=O)OCCCC1=CC=CC=C1
InChI: InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey: JRJGKUTZNBZHNK-UHFFFAOYSA-N
Index of Refraction: 1.499
Molar Refractivity: 51.47 cm3
Molar Volume: 175.2 cm3
Surface Tension: 35.5 dyne/cm
Density: 1.016 g/cm3
Flash Point: 114.9 °C
Melting Point: -60 °C
Enthalpy of Vaporization: 50.07 kJ/mol
Boiling Point: 262.9 °C at 760 mmHg
Vapour Pressure: 0.0106 mmHg at 25 °C
Water Solubility: 136 mg/L at 25 °C
Refractive Index: n20/D 1.496(lit.)
BRN: 0744307
Toxicity Data With Reference
| 1. | orl-rat LD50:4700 mg/kg | FCTXAV Food and Cosmetics Toxicology. 12 (1974),965. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of 3-Phenylpropyl acetate (CAS NO. 122-72-5):
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes
WGK Germany: 2
RTECS: UB9000000
Mildly toxic by ingestion. Combustible liquid. When heated to decomposition it emits acrid smoke and fumes.
Specification
3-Phenylpropyl acetate with cas registry number of 122-72-5 is also called for (3-Acetoxypropyl)benzene ; 1-Acetoxy-3-phenylpropane ; 1-Propanol, 3-phenyl-, acetate ; 3-Acetoxy-1-phenylpropane ; 3-Phenyl-1-propanol, acetate ; 3-Phenyl-1-propyl acetate ; 3-Phenylpropyl acetate (natural) ; 4-06-00-03201 (Beilstein Handbook Reference) ; AI3-18533 ; Benzenepropanol, acetate ; Benzenepropanol, 1-acetate ; FEMA No. 2890 ; Hydrocinnamyl acetate ; NSC 404453 ; Phenylpropyl acetate ; UNII-AKW166708I . It is colorless clear liquid with floral-like - spicy odor.