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Octadecanedioic acid

Octadecanedioic acid structure

CAS No:
871-70-5
Formula:
C18H34O4
Chemical Name:
Octadecanedioic acid
Synonyms:
Octadecanedioic acid;1,16-Hexadecanedicarboxylic acid;1,18-Octadecanedioic acid;1,16-Dicarboxyhexadecane;Emerox 118;Inherent C 18;98864-90-5;102140-75-0
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

ChEBI: An alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups.

DryPowder|Solid

Octadecanedioic acid is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.

Octadecanedioic acid Basic Attributes

Molecular Weight：

314.46

Exact Mass：

314.46

EC Number：

617-978-5

UNII：

RSZ6PQ0QQJ

DSSTox ID：

DTXSID1074331

HScode：

38231100

Characteristics

PSA：

74.6

XLogP3：

6.4

Appearance：

Liquid

Density：

1.0±0.1 g/cm3

Melting Point：

118 °C

Boiling Point：

480.9°C at 760 mmHg

Flash Point：

258.8±17.7 °C

Refractive Index：

1.474

Safety Information

hazard class code：

36/37/38

safety instructions：

26-36/37/39-24

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

octadecane-1,18-dioic acid

Octadecanedioic acid Use and Manufacturing

Methods of Manufacturing

In a 1000mL flask C18diCOOH (20.5g, 63.7mmol, 1.0eq.) was added to 600mL of MeOH. After the addition of sulfuric acid (10 drops) the mixture was stirred for 16h under reflux. The C18diCOOH dissolved upon heating. The reaction mixture was allowed to reach room temperature (rt). The product crystallized as a colorless solid and was filtered and washed with cold MeOH. The colorless solid was purified by flash column chromatography (hexane:ethyl acetate=9:1) to receive 21.7g of C18diCOOMe (99%) as colorless powder. (0015) 1H NMR (400MHz, CDCl3, TMS): delta (ppm)=3.65 (s, 6H, -O-CH3), 2.29 (t, 4H, J=7.56Hz, -CO-CH2-CH2-), 1.60 (m, 4H, -CH2-CH2-CH2-), 1.37-1.20 (m, 24H, -CH2-(CH2)12-CH2-). (0016) 13C NMR (100MHz, CDCl3, TMS): delta (ppm)=174.3 (-CH2-CO-O-CH3), 51.4 (-O-CH3), 34.1 (-CH2-CO-), 29.6-29.2 (-CH2-(CH2)12-CH2-), 29.1 (-CH2-(CH2)2-CO-), 24.9 (-CH2-CH2-CO-). (0017) IR (cm-1): 3451, 2916, 2847, 1738, 1472, 1463, 1435, 1412, 1382, 1370, 1350, 1316, 1273, 1233, 1191, 1163, 1117, 1091, 1033, 991, 968, 882, 824, 769, 732, 719, 700. (0018) MS (EI): m/z (%) calculated for C20H38O4Na: 365.2668; found: 365.2674.To 8 ml of a suspension of 0.75 M

Manufacturing Info：

Plastic material and resin manufacturing|Octadecanedioic acid: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Computed Properties

Molecular Weight:314.5
XLogP3:6.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:17
Exact Mass:314.24570956
Monoisotopic Mass:314.24570956
Topological Polar Surface Area:74.6
Heavy Atom Count:22
Complexity:248
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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