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| CAS No.: | 2445-78-5 |
|---|---|
| Name: | 2-Methylbutyl 2-methylbutyrate |
| Article Data: | 12 |
| Molecular Structure: | |
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|
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| Formula: | C10H20O2 |
| Molecular Weight: | 172.268 |
| Synonyms: | Butyricacid, 2-methyl-, 2-methylbutyl ester (7CI,8CI);2-Methyl butanoic acid-2-methylbutyl ester;2-Methylbutyl 2-methylbutanoate;2-Methylbutyl 2-methylbutyrate; |
| EINECS: | 219-497-2 |
| Density: | 0.87 g/cm3 |
| Boiling Point: | 185 °C at 760 mmHg |
| Flash Point: | 65.2 °C |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 N
|
| Risk Codes: | 51/53 |
| Safety: | 61 |
| Transport Information: | UN 3082 |
| PSA: | 26.30000 |
| LogP: | 2.62180 |
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Specification
This chemical is called Butanoic acid, 2-methyl-, 2-methylbutyl ester, and its systematic name is 2-methylbutyl 2-methylbutanoate. With the molecular formula of C10H20O2, its product categories are Alphabetical Listings; Flavors and Fragrances; M-N. The CAS registry number of this chemical is 2445-78-5.
Other characteristics of the Butanoic acid, 2-methyl-, 2-methylbutyl ester can be summarised as followings: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 282.93; (6)ACD/BCF (pH 7.4): 282.93; (7)ACD/KOC (pH 5.5): 1979.34; (8)ACD/KOC (pH 7.4): 1979.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 50.06 cm3; (15)Molar Volume: 197.8 cm3; (16)Polarizability: 19.84×10-24cm3; (17)Surface Tension: 26.6 dyne/cm; (18)Density: 0.87 g/cm3; (19)Flash Point: 65.2 °C; (20)Enthalpy of Vaporization: 42.12 kJ/mol; (21)Boiling Point: 185 °C at 760 mmHg; (22)Vapour Pressure: 0.713 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Avoid releasing it to the environment. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC(CC)C)C(CC)C
2.InChI: InChI=1/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
3.InChIKey: PVYFCGRBIREQLL-UHFFFAOYAL