Name: Ethylene brassylate
SKU: 105-95-3

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Basic Information

Molecular Structure:
CAS No.:	105-95-3
Name:	Ethylene brassylate

Formula:	C₁₅H₂₆O₄
Molecular Weight:	270.369
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;
EINECS:	203-347-8
Density:	0.977 g/cm³
Melting Point:	-8 °C
Boiling Point:	476.1 °C at 760 mmHg
Flash Point:	243.9 °C
Solubility:	14.8mg/L at 20℃
Appearance:	colorless transparent liquid
Hazard Symbols:	Xi
Risk Codes:	38
Safety:	26-36
PSA:	52.60000
LogP:	3.37750

Synthetic route

: 505-52-2
brassylic acid

: 105-95-3
1,4-dioxa-cycloheptadecane-5,17-dione

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Yield

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

Yield

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

Conditions	Yield
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

Yield

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

Yield

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

Raw Materials

505-52-2

107-21-1

Downstream Products

116754-58-6

13362-52-2

116452-12-1

Total:124 Page 1 of 4 1 2 3 4 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

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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Consensus Reports

Specification