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| CAS No.: | 629-33-4 |
|---|---|
| Name: | Hexyl formate |
| Article Data: | 27 |
| Molecular Structure: | |
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|
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| Formula: | C7H14O2 |
| Molecular Weight: | 130.187 |
| Synonyms: | Hexylalcohol, formate (6CI);Hexyl formate;NSC 4780;n-Hexyl formate; |
| EINECS: | 211-087-1 |
| Density: | 0.881 g/cm3 |
| Melting Point: | -63 °C(lit.) |
| Boiling Point: | 155.9 °C at 760 mmHg |
| Flash Point: | 47.8 °C |
| Appearance: | colourless liquid with an ethereal, fruity, leafy, green odour |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36/37/39 23 24/25 |
| Transport Information: | UN 3272 3/PG 3 |
| PSA: | 26.30000 |
| LogP: | 2.37560 |
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- Total:16 Page 1 of 1 1
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The n-Hexyl formate, also known as Hexyl formate, is an organic compound with the formula C7H14O2. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; G-H. Its EINECS registry number is 211-087-1. With the CAS registry number 629-33-4, its IUPAC name is hexyl formate. This chemical can be used as intermediates of vitamin B1. In addition, it also can be used as flavouring matter allowed in GB 2760-1996 regulations.
Physical properties of n-Hexyl formate: (1)ACD/LogP: 2.42; (2)ACD/LogD (pH 5.5): 2.42; (3)ACD/LogD (pH 7.4): 2.42; (4)ACD/BCF (pH 5.5): 40.95; (5)ACD/BCF (pH 7.4): 40.95; (6)ACD/KOC (pH 5.5): 496.23; (7)ACD/KOC (pH 7.4): 496.23; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.407; (11)Molar Refractivity: 36.41 cm3; (12)Molar Volume: 147.7 cm3; (13)Surface Tension: 27.7 dyne/cm; (14)Density: 0.881 g/cm3; (15)Flash Point: 47.8 °C; (16)Enthalpy of Vaporization: 39.26 kJ/mol; (17)Boiling Point: 155.9 °C at 760 mmHg; (18)Vapour Pressure: 2.97 mmHg at 25°C.
Preparation of n-Hexyl formate: this chemical can be prepared by hexan-1-ol and formic acid by heating. This reaction will need reagent diisopropyl ether. The reaction time is 2 hours. The yield is about 78.6%.
Uses of n-Hexyl formate: it can be used to produce hexan-1-ol at 200 °C. This reaction will need reagent (CH3)3NO·2H2O and solvent benzene with reaction time of 6 hours. The yield is about 74%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCOC=O
(2)InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
(3)InChIKey: OUGPMNMLWKSBRI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 26, Pg. 351, 1988. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 26, Pg. 351, 1988. |