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| CAS No.: | 4430-31-3 |
|---|---|
| Name: | OCTAHYDROCOUMARIN |
| Molecular Structure: | |
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| Formula: | C9H14O2 |
| Molecular Weight: | 154.209 |
| Synonyms: | Coumarin,octahydro- (6CI,8CI);Cyclohexanepropionic acid, 2-hydroxy-, d-lactone (4CI);2-Oxabicyclo[4.4.0]decan-3-one;Cyclohexanepropanoic acid, 2-hydroxy-, d-lactone; |
| EINECS: | 224-623-4 |
| Density: | 1.056 g/cm3 |
| Boiling Point: | 273.1 °C at 760 mmHg |
| Flash Point: | 109 °C |
| Solubility: | 39.953g/L at 24℃ |
| Appearance: | Colourless liquid; slight spicy note |
| PSA: | 26.30000 |
| LogP: | 1.88220 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Octahydrocoumarin , with cas registry number of 4430-31-3, is also called Octahydro-2H-1-benzopyran-2-one with the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one . Its systematic name is called octahydro-2H-chromen-2-one . Octahydrocoumarin is the superlist name of this compound. When heated to decomposition, it emits acrid smoke and irritating fumes.
Physical properties of Octahydrocoumarin : (1) H bond acceptors: 2 ; (2) H bond donors: 0 ; (3) Freely Rotating Bonds: 0 ; (4) Index of Refraction: 1.477 ; (5) Molar Refractivity: 41.29 cm3 ; (6) Molar Volume: 145.9 cm3 ; (7) Surface Tension: 34.1 dyne/cm ; (8) Enthalpy of Vaporization: 51.14 kJ/mol ; (9) Vapour Pressure: 0.00586 mmHg at 25°C ; (10) Refractive index: n20/D 1.492(lit.) ; (11) FEMA: 3791.
Uses of Octahydrocoumarin : This chemical is mainly used to prepare other chemicals such as (1) 2-(3-Hydroxy-propyl)-cyclohexanol ; (2) (2-hydroxy-octahydro-chromen-2-yl)-acetic acid tert-butyl ester ; (3) 1-oxa-spiro[4.5]decan-2-one . For example, Octahydrocoumarin is used to manufacture 2-(3-Hydroxy-propyl)-cyclohexanol using the reagent of lithium aluminium tetrahydride in the solvent of diethyl ether for 30 hours. This process also needs heating. The yield is about 93%.
When you are using this chemical, please be cautious about it as the following:
The Octahydrocoumarin irritates to eyes and skin. When use it, wear suitable protective clothing and avoid contact with skin and eyes. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES:O=C2OC1CCCCC1CC2;
(2) InChI:InChI=1/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2;
(3) InChIKey:MSFLYJIWLHSQLG-UHFFFAOYAH
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 3500mg/kg (3500mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 781, 1982. | |
| rat | LD50 | oral | 3900mg/kg (3900mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 781, 1982. |