(±)-3-Heptanol

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:589-82-2

MDL number:MFCD00004586

EINECS number:209-661-1

RTECS number:MJ3150000

BRN number:1719067

PubChem number:24874005

Physical property data

1. Properties: colorless transparent liquid with slight odor.

2. Boiling point (ºC, 101.3kPa): 156.8

3. Melting point (ºC): -70

4. Relative density (g/mL, 20/20ºC): 0.8224

5. Relative vapor density (g/mL, air=1): 4.01

6. Viscosity (mPa·s, 20ºC): 7.1

p>

7. Heat of evaporation (KJ/kg): 406.0

8. Specific heat capacity (KJ/(kg·K), 13ºC, constant pressure): 2.42

9 . Vapor pressure (kPa, 20ºC): 0.67

10. Solubility (%, water, 20ºC): 0.45

11. Volume expansion coefficient (K^-1,55ºC): 0.00100

12. Solubility: Can dissolve a variety of oils, rubber, natural resins, and is slightly soluble in water.

13. Relative density (20℃, 4℃): 0.82212

14. Relative density (25℃, 4℃): 0.8170

15. Normal temperature Refractive index (n²⁰): 1.4220

16. Refractive index at room temperature (n²⁵): 1.4200

17. Critical Temperature (ºC): 332.25

18. Critical density (g·cm^-3): 0.268

19. Critical volume (cm³ ·mol^-1): 434

Toxicological data

Acute toxicity: LD50: 1870mg/kg (rat oral); LD50: 4360uL/kg (rabbit transdermal)

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 35.97

2. Molar volume (cm³/mol): 141.9

3. Isotonic specific volume (90.2K ): 324.7

4. Surface tension (dyne/cm): 27.3

5. Polarizability (10^-24cm³): 14.26

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 43.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Colorless oily liquid. It has a strong herbal aroma and a slightly bitter taste. Boiling point is 66°C (2666Pa). Insoluble in water, soluble in ethanol. Natural products are found in bananas, papayas, peppermint oil, Scottish spearmint oil, roast beef, corn wine, strawberries, etc. It does not corrode metal when dry and has the chemical reactivity of secondary alcohols.

Storage method

Can be stored in iron, mild steel, copper or aluminum containers.

Synthesis method

Originated from the catalytic hydrogenation of ethyl butyl ketone.

Purpose

Food spices. Mainly used for preparing spices and flavors. It is a solvent and diluent for coatings, a defoaming agent for flotation ores and an intermediate for organic synthesis.

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