octadecanoic acid

• ChemBase ID: 2891
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
• InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecanoic acid
• IUPAC Traditional name: stearic acid
• Brand Name: Bonderlube 235; C-Lube 10; Dermarone; Emersol 153NF; Flexichem B; Hystrene; Industrene; Lunac; Prifac 2918; Prodhygine
• Synonyms: Octadecanoic acid; 1-Heptadecanecarboxylic acid; Caswell No. 801D; Cetylacetic acid; ELA; FEMA No. 3035; Fatty acids C16-18; Isooctadecanoic acid; Isostearic acid; N-octadecanoic acidd; OLA; Octadecansaeure; Octadecoic acid; Stearate; Stearinsaeure; Stearic acid; Century 1240; Pearl Stearic; Stearophanic Acid; STEARIC ACID FREE ACID; Stearic acid - palmitic acid mixture; Palmitic acid - stearic acid mixture; Stearic acid; Melting Point Standard 69-71°C; C18:0; NSC 25956; NSC 261168; Stearic acid; C18:0 (Lipid numbers); Acidum stearicum 50; Palmitic acid - stearic acid mixture; Stearic acid 50; STEARIC ACID, U.S.P.; C16-18 脂肪酸; 硬脂酸 - 棕榈酸混合物; 棕榈酸 - 硬脂酸混合物; 硬脂酸; 熔点标准品 69-71°C; 十八烷酸; 硬脂酸; 棕榈酸 - 硬脂酸混合物; 硬脂酸 50

Database IDs

• CAS Number: 67701-03-5; 57-11-4
• EC Number: 266-928-5; 200-313-4
• MDL Number: MFCD00002752
• Beilstein Number: 608585
• Merck Index: 148804
• PubChem SID: 24899616; 24888429; 160966338; 46508522; 24901439; 24850497; 24886533
• PubChem CID: 5281
• CHEMBL: 46403
• DrugBank ID: DB03193
• FEMA ID: 3035
• Wikipedia Title: Stearic_acid
• Council of Europe Number: 15
• Flavis Number: 8.015
• E Number: E570

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 86.2856 cm^3
• Polarizability: 34.402832 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 8.02
• LOG S: -6.63
• Solubility (Water): 6.61e-05 g/l

PROPERTIES

Physical Property

• Solubility: 0.000597 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 3 mg/L (20 °C) in water
• Apperance: powder; white solid
• Melting Point: 54-57 °C; 55-57 °C; 67-70°C; 67-72 °C(lit.); 69.6°C; 69-71 °C; 69-71 °C (±0.3°C); 69-72°C; 70-72 °C (157-162 °F)
• Boiling Point: 232°C/15mm; 291 °C (556 °F) at 110 mmHg; 361 °C(lit.); 383°C
• Flash Point: 110°C; 113 °C; 196 °C; 196.1°C; 196°C(384°F); 235.4 °F; 384.8 °F
• Auto Ignition Point: 395 °C (743 °F)
• Density: 0.847 g/cm^3 at 70 °C; 0.941; 0.941 (water = 1)
• Refractive Index: 1.4299
• Vapor Pressure: 1 mmHg ( 173.7 °C); Very low at 25 °C, 1 mm Hg at 173.7 °C
• Hydrophobicity(logP): 8.23 [SANGSTER (1993)]

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen
• RTECS: WI2800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; nwg
• Risk Statements: 36/37/38; 36/38; 38; R:36/37/38
• Safety Statements: 26; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.210); FDA 21 CFR (172.615); FDA 21 CFR (172.860); FDA 21 CFR (173.340); FDA 21 CFR (175.105)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; ≥90.0%; ≥95%; ≥95.0%; ≥97.0% (GC); ≥98%; ≥98.5% (capillary GC); ≥98.5% (GC); ≥99.5%; 40-49% palmitic acid basis (GC); 50-58% stearic acid basis (GC); 90+%; 95%; 95+%; 98%; 99%
• Grade: analytical standard; CP; Halal; Kosher; NI; Ph Eur; puriss.; purum; reagent grade; SAJ first grade; SAJ special grade; technical; TraceCERT®; USP
• Ignition Residue: ≤0.05%
• Shelf Life: (limited shelf life, expiry date on the label)
• Type: Grade I
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Acid Value: 200-210; 205-212
• Iodine Value: <1; ≤1
• Saponification Value: 200-220
• Linear Formula: CH3(CH2)16COOH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05213688

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102958

Free Acid
Purity: 90+%

MP Biomedicals - 02101117

Highly Purified
Purity: 99%

DrugBank - DB03193

• Drug Groups: experimental
• Description: Stearic acid (IUPAC systematic name: octadecanoic acid) is one of the useful types of saturated fatty acids that comes from many animal and vegetable fats and oils. It is a waxy solid. [Wikipedia]
• Toxicity: Acute oral toxicity (LD50): 4640 mg/kg [Rat]. Acute dermal toxicity (LD50): >5000 mg/kg [Rabbit].
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia

Sigma Aldrich - 76137

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - W303518

Packaging
1 kg in poly bottle
1 sample in glass bottle
8, 20 kg in fiber drum

Sigma Aldrich - 73297

Other Notes
mixture of fatty acids, consisting mainly of stearic acid and 40-60% palmitic acid (acc. to Ph.Eur.)

Sigma Aldrich - 175366

Packaging
1 kg in poly bottle
100 g in poly bottle
5, 12 kg in fiber drum