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Hexadecanedioic acid

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Name

Hexadecanedioic acid

EINECS 208-013-5
CAS No. 505-54-4 Density 1.016 g/cm3
PSA 74.60000 LogP 4.61700
Solubility 5.098mg/L at 20℃ Melting Point 120-123 °C(lit.)
Formula C16H30O4 Boiling Point 457.5 °C at 760 mmHg
Molecular Weight 286.412 Flash Point 244.6 °C
Transport Information N/A Appearance white powder
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 505-54-4 (Hexadecanedioic acid) Hazard Symbols N/A
Synonyms

1,14-Tetradecanedicarboxylicacid;1,16-Hexadecanedioic acid;NSC 15164;Thapsic acid;n-Tetradecane-w,w'-dicarboxylic acid;

Article Data 43

Hexadecanedioic acid Synthetic route

81393-29-5

C24H38O8

505-54-4

thapsic acid

Conditions
ConditionsYield
With hydrogenchloride In water Heating;95%
121626-90-2

hexadec-8t-enedioic acid

505-54-4

thapsic acid

Conditions
ConditionsYield
With methanol; nickel Hydrogenation;
With acetic acid; platinum Hydrogenation;
3344-70-5

1,12-dibromododecane

996-82-7

sodium diethylmalonate

505-54-4

thapsic acid

Conditions
ConditionsYield
Durch Verseifen und Erhitzen der erhaltenen Tetracarbonsaeure;
506-13-8

16-hydroxyhexadecanoic acid

505-54-4

thapsic acid

Conditions
ConditionsYield
With chromium(VI) oxide; acetic acid
With chromium(VI) oxide
With chromium(VI) oxide; sulfuric acid In acetone
89790-15-8

hexadecanediamide

505-54-4

thapsic acid

Conditions
ConditionsYield
With potassium hydroxide
408311-05-7

5,12-dioxo-hexadecanedioic acid

505-54-4

thapsic acid

Conditions
ConditionsYield
With potassium hydroxide; hydrazine hydrate; diethylene glycol
With hydrogenchloride; amalgamated zinc; acetic acid
109155-87-5

7-semicarbazono-hexadecanedioic acid

505-54-4

thapsic acid

Conditions
ConditionsYield
With potassium hydroxide; hydrazine hydrate; diethylene glycol
2550-52-9

cyclohexadecanone

505-54-4

thapsic acid

Conditions
ConditionsYield
With chromium(VI) oxide; acetic acid

5,12-dioxo-hexadecanedioic acid bis-methylamide

505-54-4

thapsic acid

Conditions
ConditionsYield
With sodium; hydrazine hydrate; ethylene glycol
544-76-3

Hexadecane

505-54-4

thapsic acid

Conditions
ConditionsYield
(microbiological transformation);

Hexadecanedioic acid Specification

The Hexadecanedioic acid, with the CAS registry number 121570-10-3 and EINECS registry number 208-013-5, is a kind of white power, and belongs to the following product categories: alpha,omega-Alkanedicarboxylic Acids; alpha,omega-Bifunctional Alkanes; Monofunctional & alpha,omega-Bifunctional Alkanes. And the molecular formula of the chemical is C16H30O4.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 0.43; (5)ACD/BCF (pH 5.5): 103.72; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 340.48; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 79.3 cm3; (15)Molar Volume: 281.8 cm3; (16)Polarizability: 31.43×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.016 g/cm3; (19)Flash Point: 244.6 °C; (20)Enthalpy of Vaporization: 78.65 kJ/mol; (21)Boiling Point: 457.5 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-09 mmHg at 25°C.

Uses of Hexadecanedioic acid: It can be used to produce hexadecanedioyl chloride. This reaction will need reagent SOCl2, and the menstruum benzene. The reaction time is 2 hours with heating, and the yield is about 95%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better avoid contacting with skin and eyes .

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCCCCCC(=O)O
(2)InChI: InChI=1/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
(3)InChIKey: QQHJDPROMQRDLA-UHFFFAOYAF

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