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830-13-7

Basic Information
CAS No.: 830-13-7
Name: Cyclododecanone
Article Data: 250
Molecular Structure:
Molecular Structure of 830-13-7 (Cyclododecanone)
Formula: C12H22O
Molecular Weight: 182.306
Synonyms: NSC 77116;Cyclododecan-1-one;
EINECS: 212-595-6
Density: 0.87 g/cm3
Melting Point: 59-61 °C(lit.)
Boiling Point: 261.3 °C at 760 mmHg
Flash Point: 108.8 °C
Solubility: Insoluble in water
Appearance: colourless to white adhering crystals
Hazard Symbols: DangerousN
Risk Codes: 51/53
Safety: 60-61
Transport Information: UN 3077 9/PG 3
PSA: 17.07000
LogP: 3.86020
Synthetic route
1724-39-6

cyclododecanol

830-13-7

cyclododecanone

Conditions
ConditionsYield
With bis-trimethylsilanyl peroxide; dipyridinium dichromate In dichloromethane at 25℃;100%
With tert.-butylhydroperoxide; dimesityl diselenide In benzene for 4h; Heating;100%
With bis-trimethylsilanyl peroxide; dipyridinium dichromate In dichloromethane for 0.5h;100%
65763-18-0

cis,trans-4,8-cyclododecadien-1-one

65763-17-9

trans,cis-4,8-cyclododecadien-1-one

110307-32-9

trans,trans-cyclododeca-4,8-dienone

830-13-7

cyclododecanone

Conditions
ConditionsYield
With hydrogen; 5%-palladium/activated carbon In methanol at 60 - 70℃; under 7500.75 Torr; for 24h;99.5%
With hydrogen; palladium 10% on activated carbon at 50℃; under 3750.38 Torr; for 10h;98%
70015-94-0

1,4-oxathiaspiro<4.11>hexadecane

830-13-7

cyclododecanone

Conditions
ConditionsYield
With eosin Y disodium salt In acetonitrile at 20℃; for 3h; Irradiation;99%
With perchloric acid; dihydrogen peroxide; ammonium bromide; molybdic acid In dichloromethane at 0 - 5℃; for 4h;96%
Stage #1: 1,4-oxathiaspiro<4.11>hexadecane With acetyl chloride; sodium nitrite In dichloromethane at 0 - 5℃; for 0.25h;
Stage #2: With water In dichloromethane at 0 - 20℃; for 0.166667h;
95%
2986-54-1

Cyclododecyl methyl ether

830-13-7

cyclododecanone

Conditions
ConditionsYield
With Oxone; potassium bromide In acetonitrile at 0 - 30℃; for 24h; Darkness; Green chemistry;99%
With silica gel; Nitrogen dioxide In tetrachloromethane for 0.5h; Ambient temperature;88%
With silica gel; Nitrogen dioxide In tetrachloromethane for 0.5h; Product distribution; Mechanism; Ambient temperature; var. ethers;88%
1616490-83-5

C19H29BrO

830-13-7

cyclododecanone

Conditions
ConditionsYield
With Oxone; potassium bromide In acetonitrile at 0 - 30℃; for 24h; Darkness; Green chemistry;99%
42858-38-8

(E)/(Z)-cyclododec-2-enone

830-13-7

cyclododecanone

Conditions
ConditionsYield
With enone reductase from Sporidiobolus salmonicolor TPU 2001; NADH In aq. phosphate buffer at 30℃; for 1h; pH=7; Kinetics; Enzymatic reaction;98.8%
42858-38-8

(E)-cyclododec-2-enone

830-13-7

cyclododecanone

Conditions
ConditionsYield
With triethyl borane; triphenylstannane In hexane; benzene at 25℃; for 6h;98%
With triethyl borane; triphenylstannane In hexane; benzene at 25℃; for 6h; other substrates;98%
24459-40-3

2,12-dibromocyclododecanone

830-13-7

cyclododecanone

Conditions
ConditionsYield
With chloro-trimethyl-silane; sodium iodide In acetonitrile for 12h; Ambient temperature;98%
14990-47-7

cyclododecanone semicarbazone

830-13-7

cyclododecanone

Conditions
ConditionsYield
Amberlyst 15 In water; acetone at 80℃; for 15h;98%
85895-36-9

1,1-bis(phenylthio)cyclododecanone

830-13-7

cyclododecanone

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid; trifluoroacetic acid In dichloromethane for 1h; Ambient temperature;98%
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Specification

This product is an organic compound with the formula C12H22O. The systematic name of this chemical is Cyclododecanone. It belongs to the product categories of C11 to C12; Carbonyl Compounds; Ketones. Its EINECS number is 212-595-6. With the CAS registry number 830-13-7, it is also named as Cyclododecan-1-one. In addition, the molecular weight is 225.60. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from strong oxidants. It is used as organic synthetic raw material, especially the intermediate of Nylon-12.

Physical properties of Cyclododecanone are: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 836.29; (6)ACD/BCF (pH 7.4): 836.29; (7)ACD/KOC (pH 5.5): 4299.57; (8)ACD/KOC (pH 7.4): 4299.57; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 55.47 cm3; (15)Molar Volume: 209.3 cm3; (16)Polarizability: 21.99×10-24cm3; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.87 g/cm3; (19)Flash Point: 108.8 °C; (20)Enthalpy of Vaporization: 49.9 kJ/mol; (21)Boiling Point: 261.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0116 mmHg at 25°C.

Preparation of Cyclododecanone: this chemical can be prepared by cyclododecanol at the ambient temperature. This reaction will need reagents oxygen, acetaldehyde. This reaction will also need catalysts RuCl3·nH2O, Co(OAc)2·4H2O. The yield is about 97%.

Cyclododecanone can be prepared by cyclododecanol at the ambient temperature

Uses of Cyclododecanone: it can be used to produce cyclododecylideneacetic acid ethyl ester at the temperature of 20 °C. It will need reagent NaH and solvent tetrahydrofuran with the reaction time of 8 hours. The yield is about 96%.

Cyclododecanone can be used to produce cyclododecylideneacetic acid ethyl ester at the temperature of 20 °C

When you are using this chemical, please be cautious about it as the following:
It is toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste. You should avoid releasing it to the environment just refering to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCCCCCCCCCC1
(2)Std. InChI: InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
(3)Std. InChIKey: SXVPOSFURRDKBO-UHFFFAOYSA-N