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Cas Database |
| Name |
4-Cyclopentene-1,3-diol,1-acetate, (1S,3R)- |
EINECS | N/A |
| CAS No. | 60176-77-4 | Density | 1.171 g/cm3 |
| PSA | 46.53000 | LogP | 0.23890 |
| Solubility | N/A | Melting Point |
49-51 °C |
| Formula | C7H10O3 | Boiling Point | 207.984 °C at 760 mmHg |
| Molecular Weight | 142.155 | Flash Point | 83.718 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Cyclopentene-1,3-diol, monoacetate, (1R,3S)-; |
Article Data | 43 |
4-Cyclopentene-1,3-diol,1-acetate, (1S,3R)- Synthetic route
- 54664-61-8
cis-1,4-diacetoxy-2-cyclopentene
A
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
B
- 60410-16-4
(1R,4S)-4-hydroxy-2-cyclopentene-1-yl acetate
| Conditions | Yield |
|---|---|
| With methanol; lipase B from Candida antarctica In tert-butyl methyl ether at 5℃; for 16h; Enzymatic reaction; enantioselective reaction; | A n/a B 95% |
| With sodium hydroxide; Esterase(porcine liver)PLE In water at 32℃; for 8h; Product distribution; further enzymes; pH=7, phosphate buffer; | |
| With N-(2-acetamido)-2-aminoethanesulfonic acid; ethanolamine; 2-amino-2-hydroxymethyl-1,3-propanediol at 37℃; for 8h; Product distribution; antibody of IgG class: 37E8, pH 8.0; Km, Kcat, Ki; var. enzymes and time; |
- 54664-61-8
cis-1,4-diacetoxy-2-cyclopentene
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
| Conditions | Yield |
|---|---|
| With sodium hydroxide; phosphate buffer; immobilized porcine liver esterase (PLE, E. C. 3.1.1.1) on Eupergit C at 32℃; for 14h; pH= 7; | 87% |
| With sodium hydroxide; sodium phosphate buffer; Trichosporon beigelii (NCIM 3326) In ethanol for 26h; pH=7; Hydrolysis; | 74% |
| With Trichosporon beigelii NCIM 3326 In ethanol at 20℃; for 26h; pH=7; aq. phosphate buffer; Enzymatic reaction; optical yield given as %ee; | 74% |
- 108-05-4
vinyl acetate
- 29783-26-4
cis-4-cyclopentene-1,3-diol
A
- 54664-61-8
cis-1,4-diacetoxy-2-cyclopentene
B
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran for 4h; Ambient temperature; lipase from Mucor sp.; | A 10% B 78% |
| With Chirazyme In acetic acid butyl ester for 12h; | A 72% B 22% |
| With triethylamine In tetrahydrofuran for 2.5h; Ambient temperature; pancreatin; | A 32% B 65% |
- 103729-50-6
(1R,3S)-(-)-1-acetoxycyclopentan-3-ol
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride; triethylamine In tetrahydrofuran | 77% |
| With tetrabutyl ammonium fluoride; triethylamine In tetrahydrofuran for 2h; Ambient temperature; | 67% |
| With tetrabutyl ammonium fluoride; triethylamine In tetrahydrofuran Inert atmosphere; | 50% |
- 108-05-4
vinyl acetate
A
- 54664-61-8
cis-1,4-diacetoxy-2-cyclopentene
B
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
C
- 60410-16-4
(1R,4S)-4-hydroxy-2-cyclopentene-1-yl acetate
| Conditions | Yield |
|---|---|
| lipase EC 3.1.1.3 L10 In water; acetone at 5 - 25℃; for 6.5h; Product distribution / selectivity; | A n/a B 76.4% C n/a |
| lipase EC 3.1.1.3 QLC In water; acetone at 5 - 25℃; for 6.5h; Product distribution / selectivity; | A n/a B 76.4% C n/a |
| lipase EC 3.1.1.3 QL In water; acetone at 5 - 25℃; for 6.5h; Product distribution / selectivity; | A n/a B 75.5% C n/a |
| lipase EC 3.1.1.3 QLG In water; acetone at 5 - 25℃; for 6.5h; Product distribution / selectivity; | A n/a B 61.9% C n/a |
| pancreatin lipase In water; acetone at 5 - 25℃; for 6.5h; Product distribution / selectivity; | A n/a B 16.5% C n/a |
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
| Conditions | Yield |
|---|---|
| With pig liver esterase; sodium hydroxide In aq. phosphate buffer for 19h; pH=7; Enzymatic reaction; | 75% |
- 108-05-4
vinyl acetate
- 29783-26-4
cis-4-cyclopentene-1,3-diol
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
| Conditions | Yield |
|---|---|
| With Pancreatin; triethylamine In tetrahydrofuran at 20℃; for 3h; | 72% |
| With Pancreatin | 72% |
| With Pancreatin; triethylamine In tetrahydrofuran; water at 5℃; for 23h; | 70% |
- 108-05-4
vinyl acetate
- 29783-26-4
cis-4-cyclopentene-1,3-diol
A
- 54664-61-8
cis-1,4-diacetoxy-2-cyclopentene
B
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
C
- 60410-16-4
(1R,4S)-4-hydroxy-2-cyclopentene-1-yl acetate
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 20℃; for 23h; Enzymatic reaction; enantioselective reaction; | A 25% B 61% C n/a |
- 108-05-4
vinyl acetate
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 20℃; for 22h; Enzymatic reaction; | 53% |
- 108-22-5
Isopropenyl acetate
- 29783-26-4
cis-4-cyclopentene-1,3-diol
A
- 54664-61-8
cis-1,4-diacetoxy-2-cyclopentene
B
- 60176-77-4
(1S,4R)-4-hydroxy-2-cyclopentenyl acetate
| Conditions | Yield |
|---|---|
| In various solvent(s) at 50℃; for 72h; Candida antarctica lipase B (Novo SP-435); other meso-diols; enzymatic asymmetrization of meso-2-cycloalken-1,4-diols in organic media; | A n/a B 52% |
| In various solvent(s) at 50℃; for 72h; Candida antarctica lipase B (Novo SP-435); Yields of byproduct given; | A n/a B 52% |
4-Cyclopentene-1,3-diol,1-acetate, (1S,3R)- Specification
The 4-Cyclopentene-1,3-diol,1-acetate, (1S,3R)-, with the CAS registry number of 60176-77-4, is also known as 4-Cyclopentene-1,3-diol, monoacetate, (1R,3S)-. Its molecular formula is C7H10O3 and molecular weight is 142.15. What's more, its systematic name is (1R,4S)-4-Hydroxycyclopent-2-en-1-yl acetate. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the 4-Cyclopentene-1,3-diol,1-acetate, (1S,3R)- are: (1)ACD/LogP: -0.04; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 46.53 Å2; (7)Index of Refraction: 1.5; (8)Molar Refractivity: 35.666 cm3; (9)Molar Volume: 121.367 cm3; (10)Surface Tension: 40.837 dyne/cm; (11)Density: 1.171 g/cm3; (12)Flash Point: 83.718 °C; (13)Enthalpy of Vaporization: 51.676 kJ/mol; (14)Boiling Point: 207.984 °C at 760 mmHg; (15)Vapour Pressure: 0.051 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, the dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@H]1\C=C/[C@@H](O)C1)C
(2) InChI: InChI=1/C7H10O3/c1-5(8)10-7-3-2-6(9)4-7/h2-3,6-7,9H,4H2,1H3/t6-,7+/m1/s1
(3) InChIKey: IJDYOKVVRXZCFD-RQJHMYQMBY
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