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67701-03-5 molecular structure
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octadecanoic acid

ChemBase ID: 2891
Molecular Formular: C18H36O2
Molecular Mass: 284.47724
Monoisotopic Mass: 284.27153039
SMILES and InChIs

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

Cite this record

CBID:2891 http://www.chembase.cn/molecule-2891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
67701-03-5
57-11-4
EC Number
200-313-4
266-928-5
MDL Number
MFCD00002752
Beilstein Number
608585
Merck Index
148804
PubChem SID
160966338
24901439
24888429
46508522
24899616
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

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 6.4899144 
LogD (pH = 7.4) 4.7307796  Log P 7.14572 
Molar Refractivity 86.2856 cm3 Polarizability 34.402832 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 
Log P 8.02  LOG S -6.63 
Solubility (Water) 6.61e-05 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.000597 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
3 mg/L (20 °C) in water expand Show data source
Apperance
powder expand Show data source
white solid expand Show data source
Melting Point
54-57 °C expand Show data source
55-57 °C expand Show data source
67-70°C expand Show data source
67-72 °C(lit.) expand Show data source
69.6°C expand Show data source
69-71 °C expand Show data source
69-71 °C (±0.3°C) expand Show data source
69-72°C expand Show data source
70-72 °C (157-162 °F) expand Show data source
Boiling Point
232°C/15mm expand Show data source
291 °C (556 °F) at 110 mmHg expand Show data source
361 °C(lit.) expand Show data source
383°C expand Show data source
Flash Point
110°C expand Show data source
113 °C expand Show data source
196 °C expand Show data source
196.1°C expand Show data source
196°C(384°F) expand Show data source
235.4 °F expand Show data source
384.8 °F expand Show data source
Auto Ignition Point
395 °C (743 °F) expand Show data source
Density
0.847 g/cm3 at 70 °C expand Show data source
0.941 expand Show data source
0.941 (water = 1) expand Show data source
Refractive Index
1.4299 expand Show data source
Vapor Pressure
1 mmHg ( 173.7 °C) expand Show data source
Very low at 25 °C, 1 mm Hg at 173.7 °C expand Show data source
Hydrophobicity(logP)
8.23 [SANGSTER (1993)] expand Show data source
Storage Condition
2-8°C, Store Under Nitrogen expand Show data source
RTECS
WI2800000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
nwg expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
1
0
expand Show data source
GHS Hazard statements
H315 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.210) expand Show data source
FDA 21 CFR (172.615) expand Show data source
FDA 21 CFR (172.860) expand Show data source
FDA 21 CFR (173.340) expand Show data source
FDA 21 CFR (175.105) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥90% expand Show data source
≥90.0% expand Show data source
≥95% expand Show data source
≥95.0% expand Show data source
≥97.0% (GC) expand Show data source
≥98% expand Show data source
≥98.5% (capillary GC) expand Show data source
≥98.5% (GC) expand Show data source
≥99.5% expand Show data source
40-49% palmitic acid basis (GC) expand Show data source
50-58% stearic acid basis (GC) expand Show data source
90+% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
CP expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Ph Eur expand Show data source
puriss. expand Show data source
purum expand Show data source
reagent grade expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
technical expand Show data source
TraceCERT® expand Show data source
USP expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.05% expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Type
Grade I expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Acid Value
200-210 expand Show data source
205-212 expand Show data source
Iodine Value
<1 expand Show data source
≤1 expand Show data source
Saponification Value
200-220 expand Show data source
Linear Formula
CH3(CH2)16COOH expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213688 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02102958 external link
Free Acid
Purity: 90+%
MP Biomedicals - 02101117 external link
Highly Purified
Purity: 99%
DrugBank - DB03193 external link
Item Information
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 - W303518 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
8, 20 kg in fiber drum
Sigma Aldrich - 73297 external link
Other Notes
mixture of fatty acids, consisting mainly of stearic acid and 40-60% palmitic acid (acc. to Ph.Eur.)
Sigma Aldrich - 76137 external link
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 - 175366 external link
Packaging
1 kg in poly bottle
100 g in poly bottle
5, 12 kg in fiber drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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