Products Categories
CAS No.: | 97-61-0 |
---|---|
Name: | Pentanoic acid,2-methyl- |
Article Data: | 100 |
Molecular Structure: | |
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: | C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45-27 |
Transport Information: | UN 3265 8/PG 2 |
PSA: | 37.30000 |
LogP: | 1.50720 |
What can I do for you?
Get Best Price
Reported in EPA TSCA Inventory.
Propionaldehyde carried out in dilute alkali-catalyzed aldol condensation, and then decarboxylase, hydrogenation, oxidation.
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 %.
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 %.
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. |