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Cas Database |
Name |
Pimelic acid |
EINECS | 203-840-8 |
CAS No. | 111-16-0 | Density | 1.201 g/cm3 |
PSA | 74.60000 | LogP | 1.10610 |
Solubility | ethanol: 0.1 g/mL, clear to very faintly hazy | Melting Point |
103-105 °C(lit.) |
Formula | C7H12O4 | Boiling Point | 212 °C10 mm Hg(lit.) |
Molecular Weight | 160.17 | Flash Point | 181.9 °C |
Transport Information | N/A | Appearance | white crystal or crystal powder |
Safety | 26-36 | Risk Codes | 36/37/38 |
Molecular Structure |
|
Hazard Symbols |
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Synonyms |
Pimelicacid (8CI);1,5-Pentanedicarboxylic acid;1,7-Heptanedioic acid;NSC 30112;Pileric acid;Heptanedioic Acid; |
Article Data | 210 |
Conditions | Yield |
---|---|
With oxygen; trifluoroacetic acid; sodium nitrite at 0 - 20℃; for 5.25h; Product distribution / selectivity; | 98% |
With dihydrogen peroxide In water; acetonitrile at 90℃; for 9.5h; Green chemistry; | 89% |
With cerium(IV) sulphate; oxygen In acetic acid at 80℃; for 8h; Oxidation; | 86% |
Conditions | Yield |
---|---|
With C24H33IrN4O3; water; sodium hydroxide for 18h; Reflux; | 97% |
Conditions | Yield |
---|---|
With palladium diacetate; acetic anhydride; P(p-C6H4F)3 In toluene at 80℃; for 48h; Sealed tube; Inert atmosphere; regioselective reaction; | 95% |
With palladium diacetate; acetic anhydride; P(p-C6H4F)3 In toluene at 80℃; for 48h; Inert atmosphere; Sealed tube; | 95% |
Conditions | Yield |
---|---|
With periodic acid; ruthenium trichloride In tetrachloromethane; water; acetonitrile at 20℃; for 2h; Ring cleavage; oxidation; | 94% |
With manganese (VII)-oxide In tetrachloromethane; acetone at -80℃; | 82% |
With periodic acid; ruthenium trichloride In cyclohexane; water; acetonitrile at 20℃; for 2h; | 77% |
Conditions | Yield |
---|---|
With HeMaRaphos; water; toluene-4-sulfonic acid; palladium dichloride In tetrahydrofuran at 125℃; under 30003 Torr; for 24h; Autoclave; Green chemistry; regioselective reaction; | 91% |
Conditions | Yield |
---|---|
With HeMaRaphos; water; toluene-4-sulfonic acid; palladium dichloride In tetrahydrofuran at 125℃; under 30003 Torr; for 24h; Autoclave; Green chemistry; regioselective reaction; | 91% |
2-nitrocycloheptanone
heptanedioic acid
Conditions | Yield |
---|---|
With dihydrogen peroxide; potassium carbonate In methanol for 10h; Ambient temperature; | 90% |
With Oxone; sodium hydroxide; disodium hydrogenphosphate; water 1.) MeOH, 70 deg C, 4 h, 2.) MeOH, r.t., 4 h; Yield given. Multistep reaction; |
trans-cycloheptane-1,2-diol
heptanedioic acid
Conditions | Yield |
---|---|
With hydrogenchloride; sodium tungstate; phosphoric acid; dihydrogen peroxide at 90℃; for 5h; | 87% |
With potassium carbonate for 2.7h; Ambient temperature; electrolysis: nickel(III) oxide hydroxide electrode, 0.3 A; | 79% |
7-oxooctanoic acid
heptanedioic acid
Conditions | Yield |
---|---|
With ethanol; potassium bromide; sodium hydroxide In dimethyl sulfoxide at 140℃; pH=7; | 87% |
Conditions | Yield |
---|---|
With dodecyltrimethylammonium phosphotungstate; water; dihydrogen peroxide In toluene at 80℃; for 12h; chemoselective reaction; | 84% |
Product Name: Pimelic acid (CAS NO.111-16-0)
Molecular Formula: C7H12O4
Molecular Weight: 160.17
EINECS: 203-840-8
Melting point: 103-105 °C(lit.)
Boiling point: 212 °C10 mm Hg(lit.)
Density: 1.329 g/cm3
Flash point: 212°C/10mm
Solubility: ethanol: 0.1 g/mL, clear to very faintly hazy
Water Solubility: 25 g/L (13 °C)
Merck: 14,7431
BRN: 1210024
Index of Refraction: 1.476
Molar Refractivity: 37.6 cm3
Molar Volume: 133.3 cm3
Surface Tension: 49.8 dyne/cm
Enthalpy of Vaporization: 65.77 kJ/mol
Vapour Pressure: 5.92E-06 mmHg at 25°C
XLogP3-AA: 0.5
H-Bond Donor: 2
H-Bond Acceptor: 4
Structure Descriptors of Pimelic acid (CAS NO.111-16-0):
IUPAC Name: heptanedioic acid
Canonical SMILES: C(CCC(=O)O)CCC(=O)O
InChI: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
Product Categories: Miscellaneous Natural Products; BUILDING BLOCKS; alpha,omega-Alkanedicarboxylic Acids; alpha,omega-Bifunctional Alkanes; Monofunctional & alpha,omega-Bifunctional Alkanes
Pimelic acid (CAS NO.111-16-0) is generally used in biochemical research, for the preparation of polymers,and can be used as raw material for plasticizers.
1. | orl-rat LD50:7000 mg/kg | 34ZIAG Toxicology of Drugs and Chemicals Deichmann, W.B.,New York, NY.: Academic Press, Inc.,1969,477. | ||
2. | orl-mus LD50:4800 mg/kg | BIJOAK Biochemical Journal. 34 (1940),1196. |
Reported in EPA TSCA Inventory.
Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Information of Pimelic acid (CAS NO.111-16-0):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 2
Hazard Note: Irritant
HS Code: 29171990
Pimelic acid (CAS NO.111-16-0) is one methylene longer than a related dicarboxylic acid, adipic acid, a precursor to many polyesters and polyamides. It has some synonyms like 1,5-Pentanedicarboxylic acid ; Heptanedioic acid ; Pentane-1,5-dicarboxylic acid ; Heptanedioic-2,2,6,6-d4 acid (Pimelic acid) ; 6-Carboxyhexanoate ,and so on.