CAS No.53767-93-4,DIHYDROMYRCENYL ACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53767-93-4
Name:	DIHYDROMYRCENYL ACETATE
Article Data:	3

Formula:	C₁₂H₂₂O₂
Molecular Weight:	198.305
Synonyms:	1,1,5-Trimethylhept-6-en-1-yl acetate;2,6-Dimethyloct-7-en-2-yl acetate;
EINECS:	258-751-7
Density:	0.878 g/cm³
Boiling Point:	246.6 °C at 760 mmHg
Flash Point:	98.8 °C
Solubility:	6.1mg/L at 24℃
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	26.30000
LogP:	3.46460

Synthetic route

: 18479-58-8
Dihydromyrcenol

: 75-36-5
acetyl chloride

: 53767-93-4
2,6-dimethyl-7-octene-2-yl acetate

Conditions

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

: 64-19-7
acetic acid

: 2436-90-0, 10281-55-7, 10281-56-8, 128241-35-0
(+)-β-citronellene

: 53767-93-4
2,6-dimethyl-7-octene-2-yl acetate

Conditions

Conditions	Yield
In isopropyl alcohol

: 18479-58-8
Dihydromyrcenol

: 108-24-7
acetic anhydride

: 53767-93-4
2,6-dimethyl-7-octene-2-yl acetate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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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