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CAS No.: | 5131-66-8 |
---|---|
Name: | 1-Butoxy-2-propanol |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C7H16O2 |
Molecular Weight: | 132.203 |
Synonyms: | 1,2-Propyleneglycol 1-monobutyl ether;1-Butoxy-2-propanol;1-Methyl-3-oxa-1-heptanol;2-Hydroxy-3-butoxypropane;NSC 2211; |
EINECS: | 225-878-4 |
Density: | 0.891 g/cm3 |
Melting Point: | < -75 °C |
Boiling Point: | 171.5 °C at 760 mmHg |
Flash Point: | 54.5 °C |
Solubility: | Soluble in water: 6 g/100 ml |
Appearance: | CLEAR COLOURLESS LIQUID |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 29.46000 |
LogP: | 1.18390 |
Conditions | Yield |
---|---|
With Al2O3/MgO composite at 120℃; Inert atmosphere; | 38.5% |
With sodium hydroxide | |
With hematite at 160℃; for 8h; Autoclave; | |
With 1-ethyl-3-methyl-1H-imidazol-3-ium methylcarbonate at 50℃; for 0.166667h; Reagent/catalyst; Microwave irradiation; Green chemistry; |
methyloxirane
butan-1-ol
A
(R)-2-butoxy-1propanol
B
1-butoxy-2-propanol
Conditions | Yield |
---|---|
With sulfuric acid bei Siedetemperatur; | |
With H+-Zeolite X at 35℃; for 24h; Yield given. Yields of byproduct given; | |
With aluminum oxide Yield given. Yields of byproduct given; |
propylene glycol
n-Butyl chloride
A
(R)-2-butoxy-1propanol
B
1-butoxy-2-propanol
C
1,2-dibutoxy-propane
Conditions | Yield |
---|---|
(i) DMSO, NaOH, (ii) /BRN= 1730909/; Multistep reaction; |
Conditions | Yield |
---|---|
In butan-1-ol |
1-bromo-butane
propylene glycol
A
(R)-2-butoxy-1propanol
B
1-butoxy-2-propanol
Conditions | Yield |
---|---|
With tetra(n-butyl)ammonium hydrogensulfate In sodium hydroxide at 80 - 90℃; for 3h; Title compound not separated from byproducts; |
propylene glycol
butyraldehyde
A
cis/trans 2-propyl-4-methyl-1,3-dioxolane
B
(R)-2-butoxy-1propanol
C
1-butoxy-2-propanol
D
butan-1-ol
Conditions | Yield |
---|---|
With hydrogen; palladium 10% on activated carbon at 180℃; under 51716.2 Torr; for 3h; Inert atmosphere; | A 11.9 %Chromat. B n/a C n/a D 5.8 %Chromat. |
With palladium 10% on activated carbon; hydrogen at 180℃; under 51755.2 Torr; for 3h; | A n/a B n/a C n/a D 5.8 %Chromat. |
cis/trans 2-propyl-4-methyl-1,3-dioxolane
A
(R)-2-butoxy-1propanol
B
1-butoxy-2-propanol
Conditions | Yield |
---|---|
With hydrogen; 5%-palladium/activated carbon In propylene glycol at 150℃; under 51680.2 Torr; for 1h; Product distribution / selectivity; Autoclave; |
propylene glycol
butan-1-ol
A
(R)-2-butoxy-1propanol
B
1-butoxy-2-propanol
Conditions | Yield |
---|---|
With bismuth(lll) trifluoromethanesulfonate at 150℃; for 24h; Overall yield = 46 %Chromat.; |
1-butoxy-2-propanol
1-(butoxy)-2-propanone
Conditions | Yield |
---|---|
With oxygen; LnPd(II) at 100℃; for 10h; | 100% |
With 2-chloro-1,3-dimethylimidazolinium chloride; dimethyl sulfoxide; triethylamine In dichloromethane at 20℃; for 47h; Oxidation; | 80% |
With pyridinium chlorochromate; dichloro-acetic acid In nitrobenzene; chlorobenzene at 35℃; Rate constant; Mechanism; different reagent, substrate and catalyst concentrations, catalyst and solvent ratios; | |
With 2,2,6,6-tetramethyl-piperidine-N-oxyl; trichloroisocyanuric acid In dichloromethane at 0 - 20℃; for 4h; |
Conditions | Yield |
---|---|
With Bromotrichloromethane; [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate at 20℃; for 15h; Irradiation; Inert atmosphere; | 67% |
The 1-Butoxy-2-propanol, with the CAS registry number 5131-66-8, is also known as 2-Propanol, 1-butoxy-. Its EINECS registry number is 225-878-4. This chemical's molecular formula is C7H16O2 and molecular weight is 132.2. Its IUPAC name is called 1-butoxypropan-2-ol. The product should be sealed and stored in cool and dry place.
Physical properties of 1-Butoxy-2-propanol: (1)ACD/LogP: 1.14; (2)ACD/LogD (pH 5.5): 1.14; (3)ACD/LogD (pH 7.4): 1.14; (4)ACD/BCF (pH 5.5): 4.36; (5)ACD/BCF (pH 7.4): 4.36; (6)ACD/KOC (pH 5.5): 99.86; (7)ACD/KOC (pH 7.4): 99.86; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.422; (12)Molar Refractivity: 37.71 cm3; (13)Molar Volume: 148.3 cm3; (14)Surface Tension: 29 dyne/cm; (15)Density: 0.891 g/cm3; (16)Flash Point: 54.5 °C; (17)Enthalpy of Vaporization: 47.49 kJ/mol; (18)Boiling Point: 171.5 °C at 760 mmHg; (19)Vapour Pressure: 0.444 mmHg at 25°C.
Uses of 1-Butoxy-2-propanol: it can be used to produce 1-butoxy-propan-2-one at temperature of 100 °C. This reaction will need reagent O2 with reaction time of 10 hours. The yield is about 100%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCOCC(C)O
(2)InChI: InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3
(3)InChIKey: RWNUSVWFHDHRCJ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 3100mg/kg (3100mg/kg) | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 102, 1974. | |
rat | LD50 | oral | 5660uL/kg (5.66mL/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0516797, |