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| CAS No.: | 1731-86-8 |
|---|---|
| Name: | METHYL UNDECANOATE |
| Article Data: | 72 |
| Molecular Structure: | |
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| Formula: | C12H24O2 |
| Molecular Weight: | 200.321 |
| Synonyms: | Methyln-undecanoate;BRN 1762129; |
| EINECS: | 217-053-2 |
| Density: | 0.871 g/cm3 |
| Melting Point: | -10 °C |
| Boiling Point: | 246.228 °C at 760 mmHg |
| Flash Point: | 109.444 °C |
| Solubility: | Soluble in ethanol, and ether. Insoluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 41 |
| Safety: | 23-24/25-39-26 |
| PSA: | 26.30000 |
| LogP: | 3.69020 |
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Specification
The Undecanoic acid, methylester, with the CAS registry number 1731-86-8 and EINECS registry number 217-053-2, has the systematic name of methyl undecanoate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C12H24O2. What's more, it should be stored at -20°C.
The characteristics of Undecanoic acid, methylester are as followings: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 3459; (6)ACD/BCF (pH 7.4): 3459; (7)ACD/KOC (pH 5.5): 11878.86; (8)ACD/KOC (pH 7.4): 11878.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 59.41 cm3; (15)Molar Volume: 230 cm3; (16)Polarizability: 23.55×10-24cm3; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.87 g/cm3; (19)Flash Point: 109.4 °C; (20)Enthalpy of Vaporization: 48.33 kJ/mol; (21)Boiling Point: 246.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0275 mmHg at 25°C.
Preparation of Undecanoic acid, methylester: This chemical can be prepared by methanol and undecanoyltrimethylsilane. The reaction will need reagent Et4NOTs, and the yield is about 90%.
You should be cautious while dealing with this chemical. It has risk of serious damage to eyes. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes; Wear suitable protective eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCCC
(2)InChI: InChI=1/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
(3)InChIKey: XPQPWPZFBULGKT-UHFFFAOYAY
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intravenous | 48mg/kg (48mg/kg) | Journal of the Reticuloendothelial Society. Vol. 3, Pg. 250, 1966. |