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97-61-0

Basic Information
CAS No.: 97-61-0
Name: Pentanoic acid,2-methyl-
Article Data: 100
Molecular Structure:
Molecular Structure of 97-61-0 (Pentanoic acid,2-methyl-)
Formula: C6H12O2
Molecular Weight: 116.16
Synonyms: Valericacid, 2-methyl- (6CI,7CI,8CI);Valeric acid, a-methyl- (3CI);2-Methyl-n-valeric acid;2-Methylpentanoic acid;2-Pentanecarboxylic acid;Methylpropylacetic acid;a-Methylvaleric acid;
EINECS: 202-594-9
Density: 0.948 g/cm3
Melting Point: -85 °C
Boiling Point: 195.438 °C at 760 mmHg
Flash Point: 88.369 °C
Solubility: Soluble in water(13g/L).
Appearance: clear colorless liquid
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45-27
Transport Information: UN 3265 8/PG 2
PSA: 37.30000
LogP: 1.50720
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Consensus Reports

Reported in EPA TSCA Inventory.

Analytical Methods

Propionaldehyde carried out in dilute alkali-catalyzed aldol condensation, and then decarboxylase, hydrogenation, oxidation.

Specification

The 2-Methylvaleric acid, with the CAS registry number 97-61-0, is also known as Pentanoic acid, 2-methyl-. It belongs to the product category of Chiral. Its EINECS registry number is 202-594-9. This chemical's molecular formula is C6H12O2 and molecular weight is 116.16. What's more, both its IUPAC name and systematic name are the same which is called 2-Methylpentanoic acid. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 2-Methylvaleric acid are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.80; (4)ACD/LogD (pH 7.4): -1.00; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 28.89; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 31.369 cm3; (15)Molar Volume: 122.578 cm3; (16)Polarizability: 12.436×10-24cm3; (17)Surface Tension: 31.346 dyne/cm; (18)Density: 0.948 g/cm3; (19)Flash Point: 88.369 °C; (20)Enthalpy of Vaporization: 47.578 kJ/mol; (21)Boiling Point: 195.438 °C at 760 mmHg; (22)Vapour Pressure: 0.180 mmHg at 25 °C.

Preparation of 2-Methylvaleric acid: this chemical can be prepared by 2-methyl-pent-2-enoic acid. This reaction needs reagents SmI2, HMPA and solvent tetrahydrofuran at ambient temperature. The reaction time is 30 min. The yield is 91 %.

2-Methylvaleric acid can be prepared by 2-methyl-pent-2-enoic acid.

Uses of 2-Methylvaleric acid: (1) it is used for baking food, frozen dairy products and pudding; (2) it is used to produce other chemicals. For example, it can react with phenylmethanol to get 2-methyl-pentanoic acid benzyl ester. The reaction occurs with reagents 2-chloro-1,3,5-trinitrobenzene, pyridine. The reaction time is 2 hours. The yield is 95 %.

2-Methylvaleric acid can react with phenylmethanol to get 2-methyl-pentanoic acid benzyl ester.

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact and may cause burns. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And 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(O)C(C)CCC
(2) InChI: InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
(3) InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 2500mg/kg (2500mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 763, 1982.
rat LD50 oral 2040mg/kg (2040mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.