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| CAS No.: | 590-86-3 |
|---|---|
| Name: | Isovaleraldehyde |
| Article Data: | 433 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H10O |
| Molecular Weight: | 86.1338 |
| Synonyms: | Isovaleraldehyde; |
| EINECS: | 209-691-5 |
| Density: | 0.792 g/cm3 |
| Melting Point: | -60 °C |
| Boiling Point: | 93.515 °C at 760 mmHg |
| Flash Point: | -1.667 °C |
| Solubility: | 15 g/L (20 °C) in water |
| Appearance: | Colorless liquid |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36-36/37/38 |
| Safety: | 7-16-26-36-37/39 |
| Transport Information: | UN 1989 3/PG 2 |
| PSA: | 17.07000 |
| LogP: | 1.23140 |
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
| Conditions | Yield |
|---|---|
| With (1,5-cyclooctadiene)(pyridine)(tricyclohexylphosphine)iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; hydrogen In tetrahydrofuran at 23℃; for 0.5h; | 100% |
| With [Os(η(5)-C5,κ-N-Cp(N))(CH3CN)2]PF6 In tetrahydrofuran-d8 at 60℃; for 1.33333h; Inert atmosphere; | 93% |
| With {(η6-p-cymene)RuCl2}{[3-(3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decan-1-yl)propyl]silanetriyltrioxy} supported on silica-coated ferrite nanoparticles In water at 150℃; under 5171.62 - 6205.94 Torr; for 14h; Inert atmosphere; Microwave irradiation; | 87% |
| Conditions | Yield |
|---|---|
| With iron(III) chloride; 1,1,1,3',3',3'-hexafluoro-propanol at 20℃; for 20h; Catalytic behavior; Time; Inert atmosphere; | 99% |
| With boron trifluoride diethyl etherate In diethyl ether for 4h; Ambient temperature; | 91% |
| With dimethyl sulfoxide at 70℃; for 6h; | 90.78% |
| Conditions | Yield |
|---|---|
| With hydrogen; HSA-Rh(I) In water; pentane at 60℃; under 60800 Torr; for 24h; Hydroformylation; | 99% |
| With hydrogen; acetylacetonatodicarbonylrhodium(l); bis-2,6-(2,4-dimethylphenyl)-4-phenylphosphabenzene In toluene at 80℃; under 22501.8 Torr; for 4h; | 85% |
| With hydrogen at 100℃; under 18751.9 Torr; for 2h; Inert atmosphere; Autoclave; | 70% |
| Conditions | Yield |
|---|---|
| With chloral hydrate In hexane at 25℃; for 1.5h; Inert atmosphere; | 98% |
| With tellurium; sodium tetrahydroborate; water 1.) EtOH, 25 deg C, 30 min; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide; silica gel for 0.05h; microwave irradiation; | 96% |
| With diethylammonium chlorochromate; acetic acid In water at 24.84℃; Kinetics; Darkness; | 96% |
| In neat (no solvent) at 20℃; for 0.0666667h; Microwave irradiation; | 94% |
| Conditions | Yield |
|---|---|
| 96% | |
| With hydrogen; tetra-(n-butyl)ammonium iodide In water at 110℃; under 15001.5 Torr; for 24h; chemoselective reaction; | 61% |
| With palladium; isopentanoyl chloride at 190 - 200℃; Hydrogenation; |
- 590-86-3
isovaleraldehyde
| Conditions | Yield |
|---|---|
| With silica gel; copper(II) nitrate In tetrachloromethane for 0.25h; Ambient temperature; | 96% |
| Conditions | Yield |
|---|---|
| With N,N'-dichlorobis(2,4,6-trichlorodiphenyl)urea; water In acetonitrile at 20℃; for 0.416667h; | 96% |
- 590-86-3
isovaleraldehyde
| Conditions | Yield |
|---|---|
| With 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane tribromide In methanol; dichloromethane at 20℃; for 0.133333h; | 95% |
- 123-51-3
i-Amyl alcohol
A
- 13423-15-9
3-methyltetrahydrofuran
B
- 513-38-2
Isobutyl iodide
C
- 590-86-3
isovaleraldehyde
| Conditions | Yield |
|---|---|
| With N-iodo-succinimide In chlorobenzene for 2h; Irradiation; | A 94% B 5% C 1% |
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- 63449-39-8Chlorinated paraffin
- 101-02-0Triphenyl phosphite
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- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
- Total:31 Page 1 of 1 1
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Specification
The Isovaleraldehyde, with the CAS registry number 590-86-3, is also known as Butanal, 3-methyl-. It belongs to the classification code of Skin / Eye Irritant. Its EINECS registry number is 209-691-5. This chemical's molecular formula is C5H10O and molecular weight is 86.13. What's more, both its IUPAC name and systematic name are the same which is called 3-Methylbutanal. It should be stored in a cool, dry and well-ventilated place.
Physical properties about Isovaleraldehyde are: (1)ACD/LogP: 1.267; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.41; (6)ACD/BCF (pH 7.4): 5.41; (7)ACD/KOC (pH 5.5): 116.49; (8)ACD/KOC (pH 7.4): 116.49; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.383; (14)Molar Refractivity: 25.359 cm3; (15)Molar Volume: 108.764 cm3; (16)Polarizability: 10.053×10-24cm3; (17)Surface Tension: 22.675 dyne/cm; (18)Density: 0.792 g/cm3; (19)Flash Point: -1.667 °C; (20)Enthalpy of Vaporization: 33.327 kJ/mol; (21)Boiling Point: 93.515 °C at 760 mmHg; (22)Vapour Pressure: 49.317 mmHg at 25 °C.
Preparation of Isovaleraldehyde: this chemical can be prepared by 3-methyl-butyric acid. This reaction needs reagent zinc at temperature of 250 °C.
Uses of Isovaleraldehyde: (1) it is used as fruit type essence and intermediates; (2) it is used to produce other chemicals. For example, it can react with acetic acid anhydride to get acetic acid-(3-methyl-but-1-enyl ester). This reaction needs reagents K2CO3, KOAc at temperature of 130 °C. The reaction time is 2 hours. The yield is 60 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. You must keep container tightly closed and keep away from sources of ignition. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=CCC(C)C
(2) InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
(3) InChIKey: YGHRJJRRZDOVPD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 2950mg/kg (2950mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983. | |
| guinea pig | LD50 | skin | > 8gm/kg (8000mg/kg) | Food and Chemical Toxicology. Vol. 26, Pg. 379, 1988. | |
| mouse | LC50 | inhalation | 50770mg/m3 (50770mg/m3) | BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983. |
| mouse | LD50 | oral | 4750mg/kg (4750mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(5), Pg. 60, 1983. | |
| mouse | LDLo | subcutaneous | 2gm/kg (2000mg/kg) | Annales Pharmaceutiques Francaises. Vol. 14, Pg. 710, 1956. | |
| rabbit | LD50 | skin | 3180uL/kg (3.18mL/kg) | LIVER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0535072, |
| rat | LC50 | inhalation | 42700mg/m3/4H (42700mg/m3) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. OTS0535072, |
| rat | LD50 | oral | 5600mg/kg (5600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(12), Pg. 53, 1987. |
| rat | LDLo | intraperitoneal | 800mg/kg (800mg/kg) | Clinical Science. Vol. 61, Pg. 451, 1981. |