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Ethylene brassylate
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Name

Ethylene brassylate

 EINECS 203-347-8
CAS No. 105-95-3 Density 0.977 g/cm3
PSA 52.60000 LogP 3.37750
Solubility 14.8mg/L at 20℃ Melting Point -8 °C
Formula C15H26O4 Boiling Point 476.1 °C at 760 mmHg
Molecular Weight 270.369 Flash Point 243.9 °C
Transport Information N/A Appearance colorless transparent liquid
Safety 26-36 Risk Codes 38
Molecular Structure Molecular Structure of 105-95-3 (Ethylene brassylate) Hazard Symbols IrritantXi
Synonyms

Cyclic ethylenetridecanedioate;Emeressence 1150;1,4-Dioxacycloheptadecane-5,17-dione;Musk T;NSC 46155;Tridecanedioicacid, cyclic ethylene ester (7CI,8CI);Ethylene glycol, cyclic tridecanedioate(8CI);Astratone;Cyclic ethylene glycol tridecanedioate;

Article Data 3

Ethylene brassylate Synthetic route

505-52-2

brassylic acid

105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

Conditions
ConditionsYield
With ethylene glycol at 200℃; under 2 Torr; Erhitzen des Reaktionsprodukts mit wenig Zinn(II)-chlorid-dihydrat unter 1 Torr auf 270grad;
505-52-2

brassylic acid

107-21-1

ethylene glycol

105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

Conditions
ConditionsYield
With toluene-4-sulfonic acid In benzene for 10h;189 mg
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

13362-52-2

1,13-tridecanediol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether for 3.5h; Ambient temperature;98%
With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether at 0 - 20℃; Reflux;76%
With lithium aluminium tetrahydride In diethyl ether Reflux;
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

poly[-CO(CH2)11CO(CH2)2O-]

poly[-CO(CH2)11CO(CH2)2O-]

Conditions
ConditionsYield
Candida antarctica lipase at 75℃; for 24h; Polymerization; ring cleavage;
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

116754-58-6

13-bromo-1-tridecylalcohol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 98 percent / LiAlH4 / diethyl ether / 3.5 h / Ambient temperature
2: 72 percent / 48percent HBr / benzene / 36 h / Heating
View Scheme
Multi-step reaction with 2 steps
1: lithium aluminium tetrahydride / tetrahydrofuran; diethyl ether / 0 - 20 °C / Reflux
2: hydrogen bromide / water; toluene / 22 h / Dean-Stark; Reflux
View Scheme
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

50995-26-1

(Z)-14-tricosen-1-ol

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: 98 percent / LiAlH4 / diethyl ether / 3.5 h / Ambient temperature
2: 72 percent / 48percent HBr / benzene / 36 h / Heating
3: 98 percent / pyridinium p-toluenesulfonate / CH2Cl2 / 4 h / Ambient temperature
4: 91 percent / xylene; tetrahydrofuran; hexamethylphosphoric acid triamide / 36 h / Ambient temperature
5: 1.) 1.63N butyllithium / 1.) hexane, THF, -50 deg C, 30 min; 0 deg C, 30 min, 2.) hexane, THF, HMPA, -50 deg C, 30 min; 0 deg C, 2 h
6: 93 percent / p-toluenesulfonic acid monohydrate / methanol / 2 h / Ambient temperature
7: H2, quinoline / Lindlar palladium catalyst / hexane / 20.5 h / Ambient temperature
View Scheme
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

62873-30-7

heptadec-16-yn-1-ol

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: 98 percent / LiAlH4 / diethyl ether / 3.5 h / Ambient temperature
2: 72 percent / 48percent HBr / benzene / 36 h / Heating
3: 98 percent / pyridinium p-toluenesulfonate / CH2Cl2 / 4 h / Ambient temperature
4: 91 percent / xylene; tetrahydrofuran; hexamethylphosphoric acid triamide / 36 h / Ambient temperature
5: 1.) 1.63N butyllithium / 1.) hexane, THF, -50 deg C, 30 min; 0 deg C, 30 min, 2.) hexane, THF, HMPA, -50 deg C, 30 min; 0 deg C, 2 h
6: 99 percent / p-toluenesulfonic acid monohydrate / methanol / 2 h / Ambient temperature
7: 92 percent / 1,3-propanediamine, Li, potassium tert-butoxide / 2 h / Ambient temperature
View Scheme
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

116452-12-1

2-((13-bromotridecyl)oxy)tetrahydro-2H-pyran

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 98 percent / LiAlH4 / diethyl ether / 3.5 h / Ambient temperature
2: 72 percent / 48percent HBr / benzene / 36 h / Heating
3: 98 percent / pyridinium p-toluenesulfonate / CH2Cl2 / 4 h / Ambient temperature
View Scheme
Multi-step reaction with 3 steps
1: lithium aluminium tetrahydride / diethyl ether / Reflux
2: hydrogen bromide / toluene / Reflux; Dean-Stark
3: pyridinium p-toluenesulfonate / dichloromethane / 20 °C
View Scheme
Multi-step reaction with 3 steps
1: lithium aluminium tetrahydride / tetrahydrofuran; diethyl ether / 0 - 20 °C / Reflux
2: hydrogen bromide / water; toluene / 22 h / Dean-Stark; Reflux
3: pyridinium p-toluenesulfonate / dichloromethane / 18 h / 20 °C
View Scheme
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

159627-68-6

14-heptadecyn-1-ol

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 98 percent / LiAlH4 / diethyl ether / 3.5 h / Ambient temperature
2: 72 percent / 48percent HBr / benzene / 36 h / Heating
3: 98 percent / pyridinium p-toluenesulfonate / CH2Cl2 / 4 h / Ambient temperature
4: 91 percent / xylene; tetrahydrofuran; hexamethylphosphoric acid triamide / 36 h / Ambient temperature
5: 1.) 1.63N butyllithium / 1.) hexane, THF, -50 deg C, 30 min; 0 deg C, 30 min, 2.) hexane, THF, HMPA, -50 deg C, 30 min; 0 deg C, 2 h
6: 99 percent / p-toluenesulfonic acid monohydrate / methanol / 2 h / Ambient temperature
View Scheme
105-95-3

1,4-dioxa-cycloheptadecane-5,17-dione

159627-64-2

14-tricosyn-1-ol

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 98 percent / LiAlH4 / diethyl ether / 3.5 h / Ambient temperature
2: 72 percent / 48percent HBr / benzene / 36 h / Heating
3: 98 percent / pyridinium p-toluenesulfonate / CH2Cl2 / 4 h / Ambient temperature
4: 91 percent / xylene; tetrahydrofuran; hexamethylphosphoric acid triamide / 36 h / Ambient temperature
5: 1.) 1.63N butyllithium / 1.) hexane, THF, -50 deg C, 30 min; 0 deg C, 30 min, 2.) hexane, THF, HMPA, -50 deg C, 30 min; 0 deg C, 2 h
6: 93 percent / p-toluenesulfonic acid monohydrate / methanol / 2 h / Ambient temperature
View Scheme

Ethylene brassylate Consensus Reports

Reported in EPA TSCA Inventory.

Ethylene brassylate Specification

The Ethylene undecane dicarboxylate is an organic compound with the formula C15H26O4. The IUPAC name of this chemical is 1,4-dioxacycloheptadecane-5,17-dione. With the CAS registry number 105-95-3, it is also named as 1,1'-Undecanedicarboxylic acid, ester with ethylene glycol. The product's categories are Flavor; Water treatment chemicals; Alphabetical Listings; E-F; Flavors and Fragrances. Besides, it is fragrance and effective deodorant protection for the soap, toilet water, detergent and so on.

Physical properties about Ethylene undecane dicarboxylate are: (1)ACD/LogP: 2.90; (2)ACD/LogD (pH 5.5): 2.9; (3)ACD/LogD (pH 7.4): 2.9; (4)ACD/BCF (pH 5.5): 93.49; (5)ACD/BCF (pH 7.4): 93.49; (6)ACD/KOC (pH 5.5): 895.93; (7)ACD/KOC (pH 7.4): 895.93; (8)#H bond acceptors: 4; (9)Polar Surface Area: 52.6 Å2; (10)Index of Refraction: 1.438; (11)Molar Refractivity: 72.64 cm3; (12)Molar Volume: 276.6 cm3; (13)Polarizability: 28.79×10-24cm3; (14)Surface Tension: 30.9 dyne/cm; (15)Density: 0.977 g/cm3; (16)Flash Point: 243.9 °C; (17)Enthalpy of Vaporization: 73.98 kJ/mol; (18)Boiling Point: 476.1 °C at 760 mmHg; (19)Vapour Pressure: 3.13E-09 mmHg at 25°C.

Uses of Ethylene undecane dicarboxylate: it can be used to produce tridecane-1,13-diol at ambient temperature. It will need reagent LiAlH4 and solvent diethyl ether with reaction time of 3.5 hours. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OCCOC(=O)CCCCCCCCCCC1
(2)InChI: InChI=1/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
(3)InChIKey: XRHCAGNSDHCHFJ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
(5)Std. InChIKey: XRHCAGNSDHCHFJ-UHFFFAOYSA-N

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