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Amyl acetate

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Name

Amyl acetate

EINECS 211-047-3
CAS No. 628-63-7 Density 0.876 g/cm3
PSA 26.30000 LogP 1.73970
Solubility Slightly soluble in water Melting Point -100 °C(lit.)
Formula C7H14O2 Boiling Point 149.9 °C at 760 mmHg
Molecular Weight 130.187 Flash Point 23.9 °C
Transport Information UN 1104 3/PG 3 Appearance Clear colorless liquid
Safety 23-25-24/25 Risk Codes 10-66
Molecular Structure Molecular Structure of 628-63-7 (Amyl acetate) Hazard Symbols IrritantXi
Synonyms

Acetic acid, pentyl ester;

Article Data 105

Amyl acetate Synthetic route

71-41-0

pentan-1-ol

141-78-6

ethyl acetate

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
zirconium(IV) oxide at 200℃; in vapor-phase;100%
With K5 for 2h; Heating;90%
18-crown-6 ether; potassium carbonate at 170℃; Product distribution; various catalysts;61 % Chromat.
18-crown-6 ether; potassium carbonate at 170℃;61 % Chromat.
With Mycobacterium smegmatis acyl transferase In aq. phosphate buffer at 21℃; for 1h; pH=7.5; Inert atmosphere; Enzymatic reaction;
71-41-0

pentan-1-ol

108-24-7

acetic anhydride

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
With SiO2-supported Co(II) Salen complex catalyst at 50℃; for 0.833333h;99%
With N-methylmorpholinium propanesulfonic acid ammonium hydrogensulfate at 25℃; for 0.05h; Inert atmosphere; neat (no solvent); chemoselective reaction;98%
With Methylenediphosphonic acid at 20℃; for 2h; neat (no solvent);98%
71-41-0

pentan-1-ol

64-19-7

acetic acid

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
With K5 for 1h; Heating;97%
With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction;96.3%
With Fe(SO4)3 * xH2O for 1.5h; Heating;94%
71-41-0

pentan-1-ol

108-24-7

acetic anhydride

A

628-63-7

1-pentyl acetate

B

64-19-7

acetic acid

Conditions
ConditionsYield
With 3-((3-(trisilyloxy)propyl)propionamide)-1-methylimidazolium chloride ionic liquid supported on magnetic nanoparticle Fe2O3 at 20℃; for 0.833333h;A 97%
B n/a
110-53-2

1-Bromopentane

127-09-3

sodium acetate

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
With Aliquat 336 at 120℃;95%
<p>-(CH2)3-<sup>+</sup>PBu3</p> In water at 110℃; for 8h;70%
110-62-3

pentanal

141-78-6

ethyl acetate

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
With [Zn(BH4)2(nmi)] In diethyl ether at 20℃; for 0.2h;95%
110-43-0

n-pentyl methyl ketone

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
With D-(+)-glucose In aq. buffer at 15℃; for 24h;73.6%
With disodium hydrogenphosphate; dichloromethane; trifluoroacetyl peroxide
With 3-chloro-benzenecarboperoxoic acid In chloroform at 49.7℃; under 750.06 Torr; Kinetics; Thermodynamic data; Further Variations:; Pressures; Baeyer-Villiger oxidation;
With glucose dehydrogenase; D-glucose; potassium chloride; NADPH In aq. buffer at 30℃; pH=8.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction;
bistriphenylphosphinedibromopalladium

bistriphenylphosphinedibromopalladium

463-04-7

n-Amyl nitrite

1112-67-0

tetrabutyl-ammonium chloride

108-90-7

chlorobenzene

A

628-63-7

1-pentyl acetate

B

20602-31-7

propanedioic acid dipentyl ester

Conditions
ConditionsYield
With stannous chloride; nitrogenA 59.1%
B n/a
71-41-0

pentan-1-ol

7204-64-0

tributylammonium acetate

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
under 630 Torr; Heating / reflux;38.1%
71-41-0

pentan-1-ol

78-39-7

Triethyl orthoacetate

A

693-65-2

dipentyl ether

B

17952-11-3

1-ethoxypentane

C

628-63-7

1-pentyl acetate

Conditions
ConditionsYield
silica gel at 20℃; for 12h;A 10%
B 10%
C 35%

Amyl acetate Specification

The Amyl acetate, with the CAS registry number 628-63-7, is also known as 1-Pentyl acetate. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS registry number is 211-047-3. This chemical's molecular formula is C7H14O2 and molecular weight is 130.18486. Its IUPAC name is called pentyl acetate. This chemical's classification codes are Human Data; Skin / Eye Irritant.

Physical properties of Amyl acetate are: (1)ACD/LogP: 2.314; (2)ACD/LogD (pH 5.5): 2.31; (3)ACD/LogD (pH 7.4): 2.31; (4)ACD/BCF (pH 5.5): 33.76; (5)ACD/BCF (pH 7.4): 33.76; (6)ACD/KOC (pH 5.5): 432.16; (7)ACD/KOC (pH 7.4): 432.16; (8)#H bond acceptors:2; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.406 ; (11)Molar Refractivity: 36.254 cm3; (12)Molar Volume: 147.565 cm3; (13)Polarizability: 14.372 10-24cm3; (14)Surface Tension: 26.681999206543 dyne/cm; (15)Density: 0.882 g/cm3; (16)Flash Point: 23.889 °C; (17)Enthalpy of Vaporization: 38.684 kJ/mol; (18)Boiling Point: 149.942 °C at 760 mmHg; (19)Vapour Pressure: 3.93300008773804 mmHg at 25°C

Preparation of Amyl acetate: The compound is the condensation product of acetic acid and 1-pentanol

Preparation of Amyl acetate

 Uses of Amyl acetate: it can be used to produce pentan-1-ol at temperature of 25 °C. This reaction will need reagent polystyrene-CH2=O(CH2CH2O)5H copolymer, 60percent aq. KOH and solvent benzene with reaction time of 3 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 flammable. Repeated exposure may cause skin dryness or cracking. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). What's more, you must avoid contacting it with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCOC(=O)C
(2)InChI: InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
(3)InChIKey: PGMYKACGEOXYJE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo intraperitoneal 1500mg/kg (1500mg/kg)   American Industrial Hygiene Association Journal. Vol. 35, Pg. 21, 1974.
human TCLo inhalation 5000mg/m3/30M (5000mg/m3) SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Archiv fuer Hygiene. Vol. 78, Pg. 260, 1913.
rabbit LD50 oral 7400mg/kg (7400mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 357, 1986.
rat LC inhalation > 3000ppm/6H (3000ppm)   National Technical Information Service. Vol. OTS0558878,
rat LD50 oral > 1600mg/kg (1600mg/kg)   National Technical Information Service. Vol. OTS0556694,

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