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115-80-0

Basic Information
CAS No.: 115-80-0
Name: Triethyl orthopropionate
Article Data: 12
Cas Database
Molecular Structure:
Molecular Structure of 115-80-0 (Triethyl orthopropionate)
Formula: C9H20O3
Molecular Weight: 176.256
Synonyms: Triethyl o-propionate;1,1,1-triethoxypropane;Propane, 1,1, 1-triethoxy-;Orthopropionic acid, triethyl ester;Orthopropionic acid, triethyl ester (8CI);Triethylorthopropionate;Triethyl Ortho Propionate;Orthopropionic acid ethyl ester;Ethyl orthopropionate;propane, 1,1,1-triethoxy-;
EINECS: 204-108-0
Density: 0.898 g/cm3
Melting Point: 284 °C
Boiling Point: 171 °C at 760 mmHg
Flash Point: 60 °C
Solubility: soluble in alcohol ether, slightly soluble in water
Appearance: clear colorless liquid
Hazard Symbols: HarmfulXn
Risk Codes: 36/38-22
Safety: 26
Transport Information: UN 3272 3/PG 3
PSA: 27.69000
LogP: 2.15970
Synthetic route
64-17-5

ethanol

21504-43-8

1,1-di-ethoxyprop-1-ene

105-56-6

ethyl 2-cyanoacetate

A

ethyl 2-cyano-3-ethoxypent-2-enoate

B

115-80-0

Triethyl orthopropionate

Conditions
ConditionsYield
Stage #1: 1,1-di-ethoxyprop-1-ene; ethyl 2-cyanoacetate at 80℃; for 1h;
Stage #2: ethanol
A n/a
B 40%
64-17-5

ethanol

40546-35-8

ethyl propanimidate hydrochloride

115-80-0

Triethyl orthopropionate

64-17-5

ethanol

N-(α-Chlorpropyliden)-piperidinium

115-80-0

Triethyl orthopropionate

Conditions
ConditionsYield
(i) NaOEt, (ii) AcOH; Multistep reaction;
64-17-5

ethanol

107-12-0

propiononitrile

115-80-0

Triethyl orthopropionate

Conditions
ConditionsYield
With hydrogenchloride
64-17-5

ethanol

propionimidic acid ethyl ester hydrochloride

propionimidic acid ethyl ester hydrochloride

115-80-0

Triethyl orthopropionate

Conditions
ConditionsYield
at 25℃;
With diethyl ether
64-17-5

ethanol

propionimino ether-hydrochloride

propionimino ether-hydrochloride

115-80-0

Triethyl orthopropionate

7647-01-0

hydrogenchloride

64-17-5

ethanol

21504-43-8

1,1-di-ethoxyprop-1-ene

115-80-0

Triethyl orthopropionate

91895-02-2

(6-fluoro-3-methoxyquinoxalin-2-yl)hydrazine

115-80-0

Triethyl orthopropionate

91895-10-2

6-chloro-2-hydrazino-3-methoxyquinoxaline

115-80-0

Triethyl orthopropionate

96134-79-1

3-<(Dimethylamino)sulfonyl>benzoic Acid Hydrazide

115-80-0

Triethyl orthopropionate

96134-51-9

3-(5-Ethyl-[1,3,4]oxadiazol-2-yl)-N,N-dimethyl-benzenesulfonamide

Conditions
ConditionsYield
100%
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Specification

The Triethyl orthopropionate, with the CAS registry number 115-80-0 and EINECS registry number 204-108-0, has the systematic name of 1,1,1-triethoxypropane. And the molecular formula of this chemical is C9H20O3. It is a kind of clear colorless liquid, and belongs to the following product categories: Intermediates of Dyes and Pigments; straight chain compounds; Orthoesters; Acetals/Ketals/Ortho Esters; Organic Building Blocks; Oxygen Compounds.  What's more, it is often used as analytical reagent and film sensitizer, and it is also used in organic synthesis, dyeing industry and pharmaceuticals industry.

The physical properties of Triethyl orthopropionate are as following: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 117.5; (6)ACD/BCF (pH 7.4): 117.5; (7)ACD/KOC (pH 5.5): 1055.2; (8)ACD/KOC (pH 7.4): 1055.2; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 48.94 cm3; (15)Molar Volume: 196.2 cm3; (16)Polarizability: 19.4×10-24cm3; (17)Surface Tension: 26.2 dyne/cm; (18)Density: 0.898 g/cm3; (19)Flash Point: 60 °C; (20)Enthalpy of Vaporization: 39.07 kJ/mol; (21)Boiling Point: 171 °C at 760 mmHg; (22)Vapour Pressure: 1.9 mmHg at 25°C.

Uses of Triethyl orthopropionate: It can react with N-benzoyl-glycine to produce 4-(1-ethoxy-propylidene)-2-phenyl-4H-oxazol-5-one. This reaction will need reagents 4-(dimethylamino)pyridine and acetic anhydride. The reaction time is 1 hour with heating, and the yield is about 48%.

Triethyl orthopropionate can react with N-benzoyl-glycine to produce 4-(1-ethoxy-propylidene)-2-phenyl-4H-oxazol-5-one

You should be cautious while dealing with this chemical. It irritates eyes and skin, and it is also harmful if swallowed. Therefore, in case of contacting 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(CC)C(OCC)(OCC)CC
(2)InChI: InChI=1/C9H20O3/c1-5-9(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3
(3)InChIKey: FGWYWKIOMUZSQF-UHFFFAOYAI