methyl undec-10-enoate

• ChemBase ID: 63778
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C=CCCCCCCCCC(=O)OC
• Canonical SMILES: C=CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
• InChIKey: KISVAASFGZJBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl undec-10-enoate
• IUPAC Traditional name: methyl undec-10-enoate
• Synonyms: Methyl undec-10-enoate; 10-Undecenoic acid methyl ester; Undecylenic acid methyl ester; Methyl 10-undecenoate; Methyl undecylenate; UNDECYLENIC ACID METHYL ESTER; 10-十一烯酸甲基酯; 十一碳烯酸甲酯; 10-十一烯酸甲酯

Database IDs

• CAS Number: 111-81-9
• EC Number: 203-910-8
• MDL Number: MFCD00016689
• PubChem SID: 24900668; 24847199; 24901994; 162029517
• PubChem CID: 8138
• FEMA ID: 4253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8756456
• LogD (pH = 7.4): 3.8756456
• Log P: 3.8756456
• Molar Refractivity: 58.8918 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: soluble; H2O: insoluble; oil: soluble; propylene glycol: soluble
• Melting Point: -27.5°C
• Boiling Point: 245 °C(lit.); 248°C
• Flash Point: >100 °C; >212 °F
• Density: 0.882 g/mL at 25 °C(lit.); 0.89 g/ml
• Refractive Index: n20/D 1.437(lit.)
• Organoleptic: banana; honey; oily; citrus; rose; wine-like; soapy; earthy

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99% (TLC); >95%; 96%; 99%
• Linear Formula: CH2=CH(CH2)8CO2CH3

DETAILS

MP Biomedicals - 02158241

Purity: 99%
1 ml = approx. 0.89 g

Sigma Aldrich - W425301

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum

Sigma Aldrich - 115126

Packaging
25, 500 mL in glass bottle