methyl (12R)-12-hydroxyoctadec-9-enoate

• ChemBase ID: 104594
• Molecular Formular: C19H36O3
• Molecular Mass: 312.48734
• Monoisotopic Mass: 312.26644501
• SMILES: O=C(OC)CCCCCCC/C=C/C[C@H](O)CCCCCC
• Canonical SMILES: CCCCCC[C@H](C/C=C/CCCCCCCC(=O)OC)O
• InChI: InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10+/t18-/m1/s1
• InChIKey: XKGDWZQXVZSXAO-LVMGUKCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (12R)-12-hydroxyoctadec-9-enoate; methyl (9E,12R)-12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: methyl (12R)-12-hydroxyoctadec-9-enoate; methyl (9E,12R)-12-hydroxyoctadec-9-enoate
• Synonyms: (R)-12-Hydroxy-cis-9-octadecenoic acid methyl ester; Methyl 12-hydroxyoleate; Ricinoleic acid methyl ester; Methyl ricinoleate; Methyl trans-12-hydroxy-9-octadecenoate; Ricinelaidic acid methyl ester; Methyl ricinelaidate; Methyl ricinelaidate; RICINELAIDIC ACID METHYL ESTER; (R)-12-羟基-顺式-9-十八烯酸甲酯; 12-羟基油酸甲酯; 蓖麻油酸甲酯; 蓖麻油酸甲酯

Database IDs

• CAS Number: 7706-01-6; 141-24-2
• EC Number: 205-472-3
• MDL Number: MFCD00069621; MFCD00046712
• Beilstein Number: 1728452; 6132055
• PubChem SID: 162092267; 24888157; 24899406
• PubChem CID: 6507945

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.542974
• LogD (pH = 7.4): 5.542974
• Log P: 5.542974
• Molar Refractivity: 93.8408 cm^3
• Polarizability: 36.869938 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (GC); ≥99.0% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C19H36O3

DETAILS

MP Biomedicals - 02156551

Purity: 99%
Liquid

Sigma Aldrich - R8500

Packaging
Sealed ampule