2,5-Dimethyl-1-phenylpyrrole-3-carbonylaldehyde

2,5-Dimethyl-1-phenylpyrrole-3-carbonaldehyde structural formula

Structural formula

Business number 01TF
Molecular formula C13H13NO
Molecular weight 199.25
label

2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carbaldehyde,

2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carboxaldehyde

Numbering system

CAS number:83-18-1

MDL number:MFCD00051494

EINECS number:201-458-6

RTECS number:None

BRN number:144790

PubChem ID:None

Physical property data

1. Physical property data


1. Character: Uncertain


2. Density (g/mL,25/4?)?Not sure


3. Relative vapor density (g/mL,AIR=1): Unsure


4. Melting point (ºC): 89-90
5. Boiling point (ºC,Normal pressure):Uncertain

6. Boiling point (ºC,5.2kPa): Unsure


7. Refractive index: Uncertain


8. Flashpoint (ºC):Not sure
9. Specific optical rotation (º): Unsure

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


11. Vapor pressure (kPa,25ºC): Unsure


12. Saturated vapor pressure (kPa,60ºC): Unsure


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


14. Critical temperature (ºC): Unsure


15. Critical pressure (KPa): Unsure


16. Oil and water (octanol/Log value of the partition coefficient (water): Uncertain


17. Explosion limit (%,V/V): Unsure


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


19. Solubility: Uncertain.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

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: none

6. Topological molecule polar surface area 22

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 223

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

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2,3-Heptanedione

2,3-heptanedione structural formula

Structural formula

Business number 02AA
Molecular formula C7H12O2
Molecular weight 128.17
label

2,3-heptanedione,

Acetyl valeryl,

CH3(CH2)3COCOCH3

Numbering system

CAS number:96-04-8

MDL number:MFCD00036550

EINECS number:202-472-5

RTECS number:None

BRN number:1700989

PubChem number:24901130

Physical property data

1. Properties: slightly yellow liquid.

2. Density (g/mL, 20?): 0.92

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 18mmHg): 64

7. Refractive index: 1.415

8. Flash point (ºC): 41

9. Specific rotation (º): Undetermined

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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

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

19. Solubility: Slightly soluble in water, soluble in ethanol.

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 34.53

2. Molar volume (cm3/mol): 138.3

3. Isotonic specific volume (90.2K ): 320.7

4. Surface tension (dyne/cm): 28.9

5. Polarizability (10-24cm3): 13.69

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 13

6. Topological molecular polar surface area (TPSA): 34.1

p>

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 116

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration centerQuantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The packaging is sealed. 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

Synthesized from butyl acetoacetate and ethyl butyl ketone or mevalyl ketone.

Purpose

Mainly used for flavors such as cream, cheese, nuts, and rum.

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estrone

Estrone Structural Formula

Structural formula

Business number 015W
Molecular formula C18H22O2
Molecular weight 270.37
label

estrogen,

Estrone; estrone; 3-hydroxyestradiol 1,3,5-(10)-trien-17one; estrogen; oxysterol; estradiol; folliculin;,

1,3,5(10)-Estratrien-3-ol-17-one,

3-Hydroxy-1,3,5(10)-estratrien-17-one,

Folliculin,

Theelin,

Kolpon,

Ketohydrocyestrin,

Oestrone,

for uterine agenesis

Numbering system

CAS number:53-16-7

MDL number:MFCD00003620

EINECS number:200-164-5

RTECS number:KG8575000

BRN number:1915077

PubChem number:24278427

Physical property data

1. Properties: White to milky white crystalline powder

2. Density (g/mL, 25/4?): Undetermined

3. Relative vapor density (g /mL, air=1): Undetermined

4. Melting point (ºC): 280

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º): +158°?+165°

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

11. Vapor pressure ( kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient relationship Value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Almost insoluble in water. Soluble in ethanol, chloroform, boiling ethanol, acetone, dioxane and vegetable oil. Slightly soluble in absolute ethanol, ether and alkali.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 78.04

2. Molar volume (cm3/mol): 232.1

3. Isotonic specific volume (90.2K ): 604.7

4. Surface tension (dyne/cm): 46.0

5. Polarizability (10-24cm3): 30.94

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 18

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 418

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

12. Uncertain number of atomic stereocenters: 0

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

Estrone is an estrogen secreted by mature ovarian follicles (mainly theca cells) and the corpus luteum. It has the same effect as estradiol and can promote and regulate female accessory sexual organs. development, prompting the emergence of female secondary sexual characteristics.

Storage method

Store in a sealed and protected place from light

Synthesis method

1. Made from 17?-estradiol under the action of 17?-hydroxysteroid dehydrogenase.

2.

Purpose

1. It is mainly used to treat uterine hypoplasia, menstrual disorders, menopausal disorders, etc. It is rarely used due to its difficult source.

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