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| CAS No.: | 1071-73-4 |
|---|---|
| Name: | 3-Acetyl-1-propanol |
| Article Data: | 119 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H10O2 |
| Molecular Weight: | 102.133 |
| Synonyms: | 3-Acetopropanol;3-Acetyl-1-propanol;3-Acetylpropanol;4-Oxo-1-pentanol;5-Hydroxy-2-pentanone;NSC 19158;NSC 33940;g-Acetopropanol;g-Acetopropyl alcohol;2-Pentanone, 5-hydroxy-; |
| EINECS: | 213-994-8 |
| Density: | 1.007 g/mL at 25 °C(lit.) |
| Melting Point: | 2.5°C (estimate) |
| Boiling Point: | 204 °C at 760 mmHg |
| Flash Point: | 93 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 37.30000 |
| LogP: | 0.34790 |
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| Conditions | Yield |
|---|---|
| With C20H44Cl4N8O4P4Pd2S2; water at 30℃; for 9h; Reagent/catalyst; | 100% |
| With cisplatin In water at 37℃; for 120h; | 67% |
| With water; mercury(II) sulfate |
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol for 4.5h; Ambient temperature; | 96% |
- 63305-45-3
4-oxopentyl formate
- 1071-73-4
5-Hydroxy-2-pentanone
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol for 1.5h; | 95% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; methyltrioxorhenium(VII); sodium bromide In acetic acid for 10h; Ambient temperature; | A 94% B 6% |
- 626-95-9
1,4-Pentanediol
- 64-19-7
acetic acid
A
- 1071-73-4
5-Hydroxy-2-pentanone
B
- 5185-97-7
4-oxopentyl acetate
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; methyltrioxorhenium(VII); sodium bromide for 10h; Ambient temperature; | A 94% B 6% |
- 1071-73-4
5-Hydroxy-2-pentanone
| Conditions | Yield |
|---|---|
| With bis-[(trifluoroacetoxy)iodo]benzene; sodium iodide In dichloromethane at 20℃; for 0.25h; Ring cleavage; De(monothio)acetalization; | 90% |
- 1071-73-4
5-Hydroxy-2-pentanone
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 760.051 Torr; for 2h; | 78% |
- 517-23-7
3-acetyl-2-oxo-4,5-dihydrofuran
A
- 96-48-0
4-butanolide
B
- 1071-73-4
5-Hydroxy-2-pentanone
C
- 999-10-0
ethyl 4-hydroxybutanoate
D
- 25560-91-2
ethyl 4-(acetyloxy)butanoate
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 200℃; for 2h; | A 75% B 5% C 8% D 12% |
| With sodium hydroxide In ethanol; water at 200℃; for 2h; | A 75% B 3% C 8% D 12% |
| With sodium hydroxide In ethanol; water at 200℃; for 2h; Product distribution; other reagent/educt ratio,; | A 15% B 16% C 4% D 62% |
| With sodium hydroxide In ethanol; water at 200℃; for 2h; | A 15% B 16% C 4% D 62% |
| Conditions | Yield |
|---|---|
| With hydrogen In water at 80℃; under 1500.15 Torr; for 20.4167h; Pressure; Temperature; Reagent/catalyst; Autoclave; | 72% |
| With carbon dioxide; water; hydrogen at 60℃; under 30003 Torr; for 36h; Temperature; Autoclave; | |
| With hydrogen In water at 80℃; under 7500.75 Torr; for 10h; Temperature; Reagent/catalyst; Pressure; Autoclave; Molecular sieve; | |
| With hydrogen In water at 80℃; under 1500.15 Torr; for 20h; |
| Conditions | Yield |
|---|---|
| With aluminum oxide; potassium permanganate; copper(II) sulfate at 20℃; for 36h; | A 30% B 70% |
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Chemistry
Molecule structure of 3-Acetyl-1-propanol (CAS NO.1071-73-4):
IUPAC: 5-Hydroxypentan-2-one
Molecular Formula: C5H10O2
Molecular Weight: 102.13 g/mol
Density: 1.007 g/mL at 25 °C(lit.)
Boiling Point: 204 °C at 760 mmHg
Flash Point: 93.3 °C
Index of Refraction: 1.42
Molar Refractivity: 26.77 cm3
Molar Volume: 105.6 cm3
Surface Tension: 32.7 dyne/cm
XLogP3-AA: -0.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Tautomer Count: 3
Exact Mass: 102.06808
MonoIsotopic Mass: 102.06808
Topological Polar Surface Area: 37.3
Heavy Atom Count: 7
Canonical SMILES: CC(=O)CCCO
InChI: InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
InChIKey: JSHPTIGHEWEXRW-UHFFFAOYSA-N
EINECS: 213-994-8
Product Categories: straight chain compounds
Uses
3-Acetyl-1-propanol (CAS NO.1071-73-4) is used as an important pharmaceutical intermediate for the production of chloroquine phosphate, which is an antimalarial. It can also be used in the production of vitamin B1.
Toxicity Data With Reference
| 1. | orl-rat LD50:6400 mg/k | TNICS* Toxicology of New Industrial Chemical Substances. 13 (1973),118. | ||
| 2. | ihl-rat LC:>2 g/m3/4H | TNICS* Toxicology of New Industrial Chemical Substances. 13 (1973),118. | ||
| 3. | orl-mus LD50:1960 mg/kg | GISAAA Gigiena i Sanitariya. 43 (8)(1978),103. | ||
| 4. | ihl-mus LC:>2 g/m3/4H | TNICS* Toxicology of New Industrial Chemical Substances. 13 (1973),118. | ||
| 5. | orl-rbt LDLo:3500 mg/kg | GISAAA Gigiena i Sanitariya. 43 (8)(1978),103. | ||
| 6. | orl-gpg LD50:2260 mg/kg | GISAAA Gigiena i Sanitariya. 43 (8)(1978),103. |
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 37/39-26
S37/39:Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 2
RTECS: UA4600000
Moderately toxic by ingestion and inhalation. When heated to decomposition it emits acrid smoke.
Specification
3-Acetyl-1-propanol (CAS NO.1071-73-4) is also named as 3-Acetopropanol ; 3-Acetyl-1-propanol ; 3-Acetylpropanol ; 4-01-00-04006 (Beilstein Handbook Reference) ; 5-Hydroxy-2-pentanone ; AI3-08030 ; BRN 1740387 ; NSC 19158 ; NSC 33940 ; Propanol, 3-acetyl- ; gamma-Acetopropanol ; gamma-Acetylpropyl alcohol . 3-Acetyl-1-propanol (CAS NO.1071-73-4) is clear colorless liquid. It is miscible with water, soluble in alcohol and ether. 3-Acetyl-1-propanol should be kept away from heat, sparks, and flame and sources of ignition. Then it should be stored in a tightly closed container and stored in a cool, dry, well-ventilated area away from incompatible substances.