2-methylbutyraldehyde

2-Methylbutyraldehyde Structural Formula

Structural formula

Business number	02AL
Molecular formula	C5H10O
Molecular weight	86.13
label	2-formylbutane, a-Methylbutyraldehyde, 2-Methylbutanal, 2-Formylbutane

Numbering system

CAS number:96-17-3

MDL number:MFCD00006984

EINECS number:202-485-6

RTECS number:ES3400000

BRN number:1633540

PubChem number:24896832

Physical property data

1. Properties: colorless to light yellow liquid.

2. Density (g/mL, 20℃): 0.804

3. Relative density (20℃, 4℃): 0.8029

4. Relative Density (25℃, 4℃): 0.7980

5. Boiling point (ºC, normal pressure): 92 ~93

6. Refractive index at room temperature (n²⁰): 1.3896

7. Refractive index _(n²⁰_D): 1.3869

8. Flash point (ºC): 4

9. Refractive index at room temperature (n²⁵): 1.3871

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, soluble in ethanol, ether, acetone and propylene glycol.

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 500mg, severity of reaction: mild.

Standard Draize test: Rabbit, eye contact: 500mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 500mg/24H, severity of reaction: mild.

Standard Draize test: guinea pig, skin contact: 100%/24H, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 6400mg/kg; Rat inhalation LC50: 14000ppm/4H; Rabbit skin contact LD50: 5730μL/kg; Guinea pig skin contact LD50: >20mg /kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.35

2. Molar volume (cm³/mol): 108.7

3. Isotonic specific volume (90.2K ): 237.3

4�� Surface tension (dyne/cm): 22.6

5. Polarizability (10-24cm3): 10.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 41.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants and air.

2. Exist in flue-cured tobacco leaves and smoke.

3. Naturally found in cheese, fish, and onions.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources, anti-static and anti-explosion. The package is sealed and must not come into contact with air. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. It is obtained by oxidation of sec-butylmethanol separated from fusel oil. Derived from the reduction of methylbutyric acid.

2. Tobacco: FC, 40.

Purpose

1. Used as food spices.

2. Used for baked goods, frozen dairy products, and pudding.