(12R)-12-hydroxyoctadec-9-enoic acid

• ChemBase ID: 104593
• Molecular Formular: C18H34O3
• Molecular Mass: 298.46076
• Monoisotopic Mass: 298.25079495
• SMILES: O=C(O)CCCCCCC/C=C/C[C@H](O)CCCCCC
• Canonical SMILES: CCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1
• InChIKey: WBHHMMIMDMUBKC-XLNAKTSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-12-hydroxyoctadec-9-enoic acid; (9E,12R)-12-hydroxyoctadec-9-enoic acid
• IUPAC Traditional name: (12R)-12-hydroxyoctadec-9-enoic acid; ricinelaidic acid
• Synonyms: R12-Hydroxy-9-cis-octadecenoic acid; Ricinoleic acid; (+)-(R)-Ricinelaidic acid; Ricinelaidic acid; [R-(E)]-12-Hydroxy-9-octadecenoic acid; RICINELAIDIC ACID FREE ACID; (R)-12-Hydroxy-9(E)-octadecenoic acid; Ricinelaidic acid; (R)-12-Hydroxy-cis-9-octadecenoic acid; 12-Hydroxyoleic acid; Ricinoleic acid; (R)-12-羟基-顺-9-十八烯酸; 12-羟油酸; 蓖麻油酸

Database IDs

• CAS Number: 540-12-5; 141-22-0; 82188-83-8
• EC Number: 205-470-2
• MDL Number: MFCD00069623; MFCD00084840
• Beilstein Number: 1727813
• PubChem SID: 162091903; 24888154
• PubChem CID: 643684; 445641
• CHEBI ID: 45478; 28592
• Chemspider ID: 393218; 558800
• Unique Ingredient Identifier: I2D0F69854
• Wikipedia Title: Ricinoleic_acid; Ricinelaidic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7691464
• LogD (pH = 7.4): 3.01549
• Log P: 5.39708
• Molar Refractivity: 89.0717 cm^3
• Polarizability: 34.769547 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 224 °C; 435.2 °F
• Density: 0.940 g/mL at 20 °C(lit.)

Safety Information

• Storage Condition: 0°C
• RTECS: VJ3150000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~80% (GC); 99%
• Grade: technical
• Linear Formula: CH3(CH2)5CH(OH)CH2CH=CH(CH2)7COOH

DETAILS

MP Biomedicals - 02156548

Free Acid
Purity: 99%
Crystalline

Sigma Aldrich - R1376

包装
Sealed ampule.

Sigma Aldrich - 83903

Packaging
1 kg in glass bottle
250 g in glass bottle