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| CAS No.: | 94-46-2 |
|---|---|
| Name: | Isoamyl benzoate |
| Molecular Structure: | |
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| Formula: | C12H16O2 |
| Molecular Weight: | 192.258 |
| Synonyms: | 1-Butanol,3-methyl-, benzoate (9CI);Isopentyl alcohol, benzoate (6CI,8CI);3-Methylbutylbenzoate;Isoamyl benzoate;Isopentyl benzoate;NSC 9284;iso-Amyl benzoate;iso-Pentyl benzoate; |
| EINECS: | 202-334-4 |
| Density: | 0.987 g/cm3 |
| Boiling Point: | 260 ºC at 760 mmHg |
| Flash Point: | 109.4 ºC |
| Solubility: | Insoluble in water |
| Appearance: | colorless to light yellow liquid |
| PSA: | 26.30000 |
| LogP: | 2.88950 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Isoamyl benzoate, with its CAS registry number 94-46-2, has the IUPAC name of 3-methylbutyl benzoate. Being a kind of colorless to light yellow liquid, its product categories are including Alphabetical Listings; Flavors and Fragrances; I-L. As to its usage, it is used to be food spices which is allowed by GB 2760 1996.
The characteristics of Isoamyl benzoate are as follows: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 4.14; (5)ACD/BCF (pH 5.5): 821.14; (6)ACD/BCF (pH 7.4): 821.14; (7)ACD/KOC (pH 5.5): 4243.67; (8)ACD/KOC (pH 7.4): 4243.67; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 56.51 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 22.4×10-24 cm3; (17)Surface Tension: 34.2 dyne/cm; (18)Density: 0.992 g/cm3; (19)Flash Point: 109.4 °C; (20)Enthalpy of Vaporization: 49.77 kJ/mol; (21)Boiling Point: 260 °C at 760 mmHg; (22)Vapour Pressure: 0.0125 mmHg at 25°C; (23)Exact Mass: 192.11503; (24)MonoIsotopic Mass: 192.11503.
Production method of this chemical: benzyl-isopentyl ether could react to produce isoamyl benzoate. This reaction could happen in the presence of the N-hydroxyphthalimide and the solvent of pyridine in the condition of anodic oxidation with its yield of 65%.
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What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC(C)CCOC(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
(3)InChIKey: MLLAPOCBLWUFAP-UHFFFAOYSA-N