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CAS No.: | 3946-32-5 |
---|---|
Name: | SUBERIC ACID MONOMETHYL ESTER |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C9H16O4 |
Molecular Weight: | 188.224 |
Synonyms: | Octanedioic acid,1-methyl ester |
EINECS: | 609-687-7 |
Density: | 1.074 g/cm3 |
Melting Point: | 17-19 °C(lit.) |
Boiling Point: | 303.9 °C at 760 mmHg |
Flash Point: | 108 °C |
Appearance: | colorless low melting solid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 63.60000 |
LogP: | 1.58460 |
Conditions | Yield |
---|---|
With porcine liver esterase; sodium hydroxide; phosphate buffer for 6h; | 87% |
With sodium hydroxide; phosphate buffer for 1h; Ambient temperature; pig liver esterase; | 87% |
With sodium hydroxide; porcine pancreatic lipase In water Hydrolysis; Enzymatic reaction; pH 7; | 85% |
Conditions | Yield |
---|---|
for 3h; Reflux; | 80% |
methanol
octane-1,8-dioic acid
A
suberic acid monomethyl ester
B
dimethyl subarate
Conditions | Yield |
---|---|
With aluminum oxide at 25℃; for 48h; Green chemistry; chemoselective reaction; | A 72% B 11% |
With sulfuric acid |
Conditions | Yield |
---|---|
With acid | 33% |
With hydrogenchloride; water | |
With boron trifluoride methanol complex for 0.5h; Heating; |
Conditions | Yield |
---|---|
With hydrogenchloride; dibutyl ether at 170℃; |
diazomethane
octane-1,8-dioic acid
suberic acid monomethyl ester
Conditions | Yield |
---|---|
With aluminum oxide In cyclohexane; N,N-dimethyl-formamide Product distribution; study of selectivity of methylation on alumina surface; |
Conditions | Yield |
---|---|
aluminum oxide In cyclohexane for 2h; Heating; Yield given; |
Conditions | Yield |
---|---|
With Oxone; potassium hydroxide; sodium hydroxide; disodium hydrogenphosphate; water 1.) 65 deg C, 4 h, 2.) r.t., 4 h; Yield given. Multistep reaction; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 90 percent / H2SO4 / Heating 2: 34 percent / KOH / methanol / 4 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: Me3SiCl / methanol / 24 h / 20 °C 2: 85 percent / porcine pancreatic lipase; NaOH / H2O / Enzymatic reaction; pH 7 View Scheme | |
Multi-step reaction with 2 steps 1: sulfuric acid / methanol / 12 h 2: potassium hydroxide / methanol / 4 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: acetic anhydride / Heating 2: 3 h / Reflux View Scheme |
dimethyl subarate
A
heptanedioic acid
B
octane-1,8-dioic acid
C
suberic acid monomethyl ester
Conditions | Yield |
---|---|
With Amberlyst 35 In water; acetic acid at 95℃; for 20h; Inert atmosphere; Overall yield = 0.41 g; | A 0.34 %Chromat. B 88.58%Chromat. C 10.6 %Chromat. |
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The Suberic acid monomethyl ester with the CAS number 3946-32-5 is also called Octanedioic acid,1-methyl ester. Both the systematic name and IUPAC name are 8-methoxy-8-oxooctanoic acid. Its molecular formula is C9H16O4. The product category is Linear hydrocarbon series. This chemical is colorless low melting solid.
The properties of the Suberic acid monomethyl ester are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): -1.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 47.08 cm3; (15)Molar Volume: 175.2 cm3; (16)Polarizability: 18.66×10-24cm3; (17)Surface Tension: 38.6 dyne/cm; (18)Enthalpy of Vaporization: 59.86 kJ/mol; (19)Vapour Pressure: 0.000208 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
Preparation: This chemical can be prepared by the reaction of methanol and octanedioic acid. This reaction needs reagent water and HCl.
Uses: This chemical can prepare 7-chlorocarbonyl-heptanoic acid methyl ester. This reaction needs reagent SOCl2 at heating condition. The reaction time is 2.0 hours.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCC(=O)OC
(2)InChI: InChI=1/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
(3)InChIKey: KOVPXZDUVJGGFU-UHFFFAOYAF