Hexyl hexanoate

Reported in EPA TSCA Inventory.

The Hexyl hexoate with CAS registry number of 6378-65-0 is also known as 1-Hexylcaproate. The IUPAC name is Hexyl hexanoate. It belongs to product categories of G-HFlavors and Fragrances; Prepackaged Samples; Alphabetical Listings; Flavors and Fragrances. Its EINECS registry number is 228-952-4. In addition, the formula is C₁₂H₂₄O₂ and the molecular weight is 200.32. This chemical is a colorless to slightly yellow liquid and should be stored in sealed containers in cool and dry place away from light. What's more, it is used as food additive and used in organic synthesis.

Physical properties about Hexyl hexoate are: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 3459; (6)ACD/BCF (pH 7.4): 3459; (7)ACD/KOC (pH 5.5): 11878.86; (8)ACD/KOC (pH 7.4): 11878.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.429; (13)Molar Refractivity: 59.41 cm³; (14)Molar Volume: 230 cm³; (15)Surface Tension: 29 dyne/cm; (16)Density: 0.87 g/cm³; (17)Flash Point: 99.4 °C; (18)Enthalpy of Vaporization: 48.31 kJ/mol; (19)Boiling Point: 246 °C at 760 mmHg; (20)Vapour Pressure: 0.0278 mmHg at 25 °C.

Preparation of Hexyl hexoate: it is prepared by reaction of hexan-1-ol with reagents Pb(OAc)₄, KBr at the temperature of 20 °C for 4 hours. The yield is about 83%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCCCOC(=O)CCCCC
2. InChI: InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
3. InChIKey: NCDCLPBOMHPFCV-UHFFFAOYSA-N