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Butanoic acid,3-methyl-,1,1'-anhydride

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Name

Butanoic acid,3-methyl-,1,1'-anhydride

EINECS 215-994-3
CAS No. 1468-39-9 Density 0.955 g/cm3
PSA 43.37000 LogP 2.14840
Solubility Can be hydrolyzed Melting Point -65 °C
Formula C10H18O3 Boiling Point 215 °C at 760 mmHg
Molecular Weight 186.251 Flash Point 91.3 °C
Transport Information UN 2922 Appearance Colorless liquid
Safety 26-36/37/39-45 Risk Codes 24-34
Molecular Structure Molecular Structure of 1468-39-9 (ISOVALERIC ANHYDRIDE) Hazard Symbols ToxicT
Synonyms

3-Methylbutanoic anhydride;Butanoicacid,3-methyl-,anhydride;3-Methylbutanoyl 3-methylbutanoate;

Article Data 19

Butanoic acid,3-methyl-,1,1'-anhydride Specification

The Butanoic acid,3-methyl-,1,1'-anhydride, with the CAS registry number of 1468-39-9, is also known as Butanoicacid,3-methyl-,anhydride. Its EINECS registry number is 215-994-3. The molecular formula of this chemical is C10H18O3 and its molecular weight is 186.25. What's more, its IUPAC name is 3-Methylbutanoyl 3-methylbutanoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, you should ensure the work place is well-ventilated.

Physical properties about Butanoic acid,3-methyl-,1,1'-anhydride are: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.17; (6)ACD/BCF (pH 7.4): 35.17; (7)ACD/KOC (pH 5.5): 445.02; (8)ACD/KOC (pH 7.4): 445.02; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 50.09 cm3; (15)Molar Volume: 194.9 cm3; (16)Polarizability: 19.86×10-24 cm3; (17)Surface Tension: 29.5 dyne/cm; (18)Density: 0.955 g/cm3; (19)Flash Point: 91.3 °C; (20)Enthalpy of Vaporization: 45.13 kJ/mol; (21)Boiling Point: 215 °C at 760 mmHg; (22)Vapour Pressure: 0.151 mmHg at 25 °C.

Uses of Butanoic acid,3-methyl-,1,1'-anhydride: it is used to produce other chemicals. For example, it is used to produce 3-Methyl-1-(5-methyl-furan-2-yl)-butan-1-one. The reaction needs reagent SnCl4. The reaction time is 3 hours with reaction temperature of 100 °C. The yield is about 66 %.

Butanoic acid,3-methyl-,1,1'-anhydride can be used to produce 3-Methyl-1-(5-methyl-furan-2-yl)-butan-1-one.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is toxic in contact with skin and can causes burns. In addition, this chemical may cause cause damage to health at low levels. 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. Besides, in case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(=O)CC(C)C)CC(C)C
(2) InChI: InChI=1/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3
(3) InChIKey: FREZLSIGWNCSOQ-UHFFFAOYAG

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