CAS No.66990-32-7,10,12-PENTACOSADIYNOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	66990-32-7
Name:	10,12-PENTACOSADIYNOIC ACID
Article Data:	2

Formula:	C₂₅H₄₂O₂
Molecular Weight:	374.607
Synonyms:	DA3261;Pentacosa-10,12-diynoic acid;
Density:	0.93 g/cm³
Melting Point:	62-63 °C
Boiling Point:	522.5 °C at 760 mmHg
Flash Point:	246.9 °C
Solubility:	Slightly soluble in water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	37.30000
LogP:	7.50960

Synthetic route

: 2777-65-3
undec-10-ynoic acid

: 850622-13-8
1-chloro-tetradec-1-yne

: 66990-32-7
10,12-pentacosanodiynoic acid

Conditions

Conditions	Yield
With potassium hydroxide; methylamine; copper(l) chloride In tetrahydrofuran; methanol; water 1) 20 deg C, 4 h, 2) 40 deg C, 1 h;	52%

: 66990-32-7
10,12-pentacosanodiynoic acid

: 128937-83-7
pentacosa-10,12-diynoyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride In dichloromethane	100%
With thionyl chloride In Petroleum ether for 3h; Heating;	98%
With phosphorus pentachloride In benzene Heating;

: 6066-82-6
1-hydroxy-pyrrolidine-2,5-dione

: 66990-32-7
10,12-pentacosanodiynoic acid

: 146064-06-4
N-succinimidyl 10,12-pentacosadiynoic acid ester

Conditions

Conditions	Yield
With N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In dichloromethane at 20℃; for 12h; Inert atmosphere;	100%
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 7h;	97%
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 2h;	96%

: 66990-32-7
10,12-pentacosanodiynoic acid

: 625443-01-8
10,12-pentacosadiynoic acid fluoride

Conditions

Conditions	Yield
With pyridine; trifluoro-[1,3,5]triazine In dichloromethane for 3h; Heating;	99%
With dmap; trifluoromethyl trifluoromethanesulfonate In dichloromethane at 20℃; for 1h; Inert atmosphere; Schlenk technique;	78%

: 110-91-8
morpholine

: 66990-32-7
10,12-pentacosanodiynoic acid

: C4H9NO*C25H42O2

Conditions

Conditions	Yield
for 1.5h; Milling;	98%

: 66990-32-7
10,12-pentacosanodiynoic acid

: 225116-00-7
ethyl 2-(5-(N-(2-(2-(2-(2,3-diaminopropanoylamino)ethoxy)ethyl)carbamoyl)-3-bis(ethoxycarbonyl)methyl)amino)acetate

: {[3-[(bis-ethoxycarbonylmethyl-amino)-methyl]-5-(2-{2-[2-(2,3-bis-pentacosa-10,12-diynoylamino-propionylamino)-ethoxy]-ethoxy}-ethylcarbamoyl)-benzyl]-ethoxycarbonylmethyl-amino}-acetic acid ethyl ester

Conditions

Conditions	Yield
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In acetonitrile for 12h; Ambient temperature;	97%

: 66990-32-7
10,12-pentacosanodiynoic acid

: methyl 2,3-diaminopropanoate p-toluenesulfonate

: 2,3-bis-pentacosa-10,12-diynoylamino-propionic acid methyl ester

Conditions

Conditions	Yield
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In chloroform; N,N-dimethyl-formamide at 25℃; for 15h; Substitution;	96%

: 66990-32-7
10,12-pentacosanodiynoic acid

: 92266-90-5
10,12-pentacosadiyne-1-ol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether at 20℃; for 1.5h; Inert atmosphere;	96%
With lithium aluminium tetrahydride In diethyl ether at 4 - 20℃; for 1.5h; Inert atmosphere;	96%
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 1.75h;	91%

: 66990-32-7
10,12-pentacosanodiynoic acid

: 109-73-9
N-butylamine

: C4H11N*C25H42O2

Conditions

Conditions	Yield
for 0.75h; Milling;	96%

: 66990-32-7
10,12-pentacosanodiynoic acid

: Toluene-4-sulfonic acid; compound with (S)-2,5-diamino-pentanoic acid ethyl ester

: 1054631-89-8
(S)-2,5-Bis-pentacosa-10,12-diynoylamino-pentanoic acid ethyl ester

Conditions

Conditions	Yield
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In chloroform at 25℃; for 12h;	95%

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Specification

The 10,12-Pentacosadiynoicacid is an organic compound with the formula C₂₅H₄₂O₂. The systematic name of this chemical is pentacosa-10,12-diynoic acid. With the CAS registry number 66990-32-7, it is also named as 10-12-Pentacosadiynoic acid. The product's categories are Acetylenes; Acetylenic Carboxylic Acids & Their Derivatives; Diacetylene Monocarboxylic Acids; Functional Materials; LB Films. Besides, it should be stored in a closed cool and dry place.

Physical properties about 10,12-Pentacosadiynoicacid are: (1)ACD/LogP: 10.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.43; (4)ACD/LogD (pH 7.4): 7.64; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 89697.19; (7)ACD/KOC (pH 5.5): 1395197.5; (8)ACD/KOC (pH 7.4): 22369; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 115.44 cm³; (15)Molar Volume: 402.4 cm³; (16)Polarizability: 45.76×10^-24cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 0.93 g/cm³; (19)Flash Point: 246.9 °C; (20)Enthalpy of Vaporization: 87.09 kJ/mol; (21)Boiling Point: 522.5 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-12 mmHg at 25°C.

Preparation of 10,12-Pentacosadiynoicacid: this chemical can be prepared by undec-10-ynoic acid and 1-chloro-tetradec-1-yne. This reaction will need reagents KOH, CuCl, MeNH₂ and solvents tetrahydrofuran, methanol, H₂O. The reaction time is 4 hours with reaction temperature of 20 °C. The yield is about 52%.

10,12-Pentacosadiynoicacid can be prepared by undec-10-ynoic acid and 1-chloro-tetradec-1-yne

Uses of 10,12-Pentacosadiynoicacid: it can be used to produce pentacosa-10,12-diynoyl chloride. It will need reagent (COCl)₂ and solvent CH₂Cl₂. The yield is about 100%.

10,12-Pentacosadiynoicacid can be used to produce pentacosa-10,12-diynoyl chloride

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. 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=C(O)CCCCCCCCC#CC#CCCCCCCCCCCCC
(2)InChI: InChI=1/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27)
(3)InChIKey: ZPUDRBWHCWYMQS-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-12,17-24H2,1H3,(H,26,27)
(5)Std. InChIKey: ZPUDRBWHCWYMQS-UHFFFAOYSA-N