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7-Octen-2-ol,2,6-dimethyl-, 2-acetate

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Name

7-Octen-2-ol,2,6-dimethyl-, 2-acetate

EINECS 258-751-7
CAS No. 53767-93-4 Density 0.878 g/cm3
PSA 26.30000 LogP 3.46460
Solubility 6.1mg/L at 24℃ Melting Point N/A
Formula C12H22O2 Boiling Point 246.6 °C at 760 mmHg
Molecular Weight 198.305 Flash Point 98.8 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 53767-93-4 (DIHYDROMYRCENYL ACETATE) Hazard Symbols IrritantXi
Synonyms

1,1,5-Trimethylhept-6-en-1-yl acetate;2,6-Dimethyloct-7-en-2-yl acetate;

Article Data 3

7-Octen-2-ol,2,6-dimethyl-, 2-acetate Synthetic route

18479-58-8

Dihydromyrcenol

75-36-5

acetyl chloride

53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

Conditions
ConditionsYield
With N,N-dimethyl-aniline In dichloromethane at 0 - 50℃; for 5h; Inert atmosphere;54%
64-19-7

acetic acid

53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

Conditions
ConditionsYield
In isopropyl alcohol
18479-58-8

Dihydromyrcenol

108-24-7

acetic anhydride

53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

Conditions
ConditionsYield
In toluene at 110℃; under 3.0003 Torr; for 4h; Large scale;1869 g
53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

122-04-3

4-nitro-benzoyl chloride

2,6-dimethyl-7-octen-2-yl 3-(4-nitrophenyl)-3-oxo-propionate

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran; water
53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

2243-83-6

2-naphthaloyl chloride

203174-52-1

2,6-dimethyl-7-octen-2-yl 3-(β-naphthyl)-3-oxo-propionate

Conditions
ConditionsYield
In tetrahydrofuran; water; Petroleum ether
764-85-2

Nonanoyl chloride

53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

2,6-dimethyl-7-octen-2-yl 3-(nonanyl)-3-oxo-propionate

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran; water
7677-24-9

trimethylsilyl cyanide

53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

7-cyano-2,6-dimethyloct-7-en-2-yl acetate

Conditions
ConditionsYield
With copper (I) trifluoromethane sulfonate toluene complex; Selectfluor; 2-[4,5-dihydro-1,3-oxazol-2-yl]pyridine In acetonitrile at 20℃; Inert atmosphere; regioselective reaction;
53767-93-4

2,6-dimethyl-7-octene-2-yl acetate

8-hydroxy-2,6-dimethyloct-2-yl acetate

Conditions
ConditionsYield
Stage #1: 2,6-dimethyl-7-octene-2-yl acetate With diborane In tetrahydrofuran at 25℃; for 2h;
Stage #2: With dihydrogen peroxide; sodium hydroxide In tetrahydrofuran; water at 25℃; for 1h;
187.4 g

7-Octen-2-ol,2,6-dimethyl-, 2-acetate Specification

The 7-Octen-2-ol,2,6-dimethyl-, 2-acetate, with the CAS registry number 53767-93-4, is also known as 1,1,5-Trimethylhept-6-en-1-yl acetate and 2,6-Dimethyloct-7-en-2-yl acetate. It belongs to the product category of Aroma Chemicals. Its EINECS registry number is 258-751-7. This chemical's molecular formula is C12H22O2 and molecular weight is 198.3019. What's more, both its IUPAC name and systematic name are the same which is called 2,6-Dimethyloct-7-en-2-yl acetate.

Physical properties about 7-Octen-2-ol,2,6-dimethyl-, 2-acetate are: (1)ACD/LogP: 3.90; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.9; (4)ACD/LogD (pH 7.4): 3.9; (5)ACD/BCF (pH 5.5): 541.41; (6)ACD/BCF (pH 7.4): 541.41; (7)ACD/KOC (pH 5.5): 3149.62; (8)ACD/KOC (pH 7.4): 3149.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.436; (14)Molar Refractivity: 59.06 cm3; (15)Molar Volume: 225.6 cm3; (16)Surface Tension: 27.3 dyne/cm; (17)Density: 0.878 g/cm3; (18)Flash Point: 98.8 °C; (19)Enthalpy of Vaporization: 48.37 kJ/mol; (20)Boiling Point: 246.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0269 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. And in case of contact 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=C(OC(CCCC(\C=C)C)(C)C)C
(2) InChI: InChI=1/C12H22O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,10H,1,7-9H2,2-5H3
(3) InChIKey: BEARMGATPGLSKG-UHFFFAOYAS

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