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| CAS No.: | 56011-02-0 |
|---|---|
| Name: | ANTHER |
| Molecular Structure: | |
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| Formula: | C13H20O |
| Molecular Weight: | 192.301 |
| Synonyms: | Anther; Isopentyl phenethyl ether; Isoamyl phenylethyl ether; Phenylethyl isoamyl ether; green ether; 2-Phenylethyl isopentyl ether; EINECS 259-943-3; 查看更多英文别名 收起 |
| EINECS: | 259-943-3 |
| Density: | 0.909 g/cm3 |
| Boiling Point: | 249.1 ºC at 760 mmHg |
| Flash Point: | 107.3 ºC |
| Solubility: | insoluble in water |
| Appearance: | colourless liquid |
| PSA: | 9.23000 |
| LogP: | 3.29180 |
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- Total:18 Page 1 of 1 1
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Reported in EPA TSCA Inventory.
Specification
The Isoamyl phenylethyl ether, with the CAS registry number 56011-02-0, is also known as Phenylethyl isoamyl ether. Its EINECS registry number is 259-943-3. This chemical's molecular formula is C13H20O and molecular weight is 192.30. What's more, both its IUPAC name and systematic name are the same which is called 2-(3-Methylbutoxy)ethylbenzene.
Physical properties about Isoamyl phenylethyl ether are: (1)ACD/LogP: 4.009; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 656.03; (6)ACD/BCF (pH 7.4): 656.03; (7)ACD/KOC (pH 5.5): 3613.73; (8)ACD/KOC (pH 7.4): 3613.73; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 60.67 cm3; (15)Molar Volume: 211.524 cm3; (16)Polarizability: 24.052×10-24cm3; (17)Surface Tension: 31.182 dyne/cm; (18) Density: 0.909 g/cm3; (19)Flash Point: 107.255 °C; (20)Enthalpy of Vaporization: 46.665 kJ/mol; (21)Boiling Point: 249.113 °C at 760 mmHg ; (22)Vapour Pressure: 0.037 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O(CCc1ccccc1)CCC(C)C
(2) InChI: InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
(3) InChIKey: BHQBQWOZHYUVTL-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. 21, Pg. 873, 1983. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 21, Pg. 873, 1983. |