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Molecule
ID:134875
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₈H₃₆O₂
Molecular Mass
285.46989484
Exact Mass
285.27488523
Charge
0
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)/i17+1
InChIKey
QIQXTHQIDYTFRH-CAAGJAQSSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC[13CH2]C(=O)O
Isomeric Smiles
CCCCCCCCCCCCCCCC[13CH2]C(=O)O
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
Polarizability
34.402832
Polar Surface Area
37.3
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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IUPAC Traditional name
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IUPAC name
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Bioactivity
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Data Source
Commercial Catalog
Sigma Aldrich
591491
Academic Data
PubChem
71308957
Names and Identifiers
Synonyms
硬脂酸-2-13C
Octadecanoic-2-13C acid
Stearic acid-2-13C
十八烷酸-2-13C
IUPAC Traditional name
(2-
1
3
C)octadecanoic acid
IUPAC name
(2-
1
3
C)octadecanoic acid
Registration numbers
CAS Number
19905-78-3
MDL Number
MFCD01075554
PubChem SID
162229151
PubChem CID
71308957
Properties
Safety Information
European Hazard Symbols
Irritant (Xi)
Source
GHS Precautionary statements
P305+P351+P338
Source
German water hazard class
3
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
Safety Statements
26
Source
MSDS Link
Download link
Source
GHS Hazard statements
H319
Source
GHS Signal Word
Warning
Source
Risk Statements
36
Source
Physical Property
Boiling Point
361 °C(lit.)
Source
Melting Point
68-70 °C(lit.)
Source
Mass Shift
M+1
Source
Product Information
Mol. Weight
mol wt 285.49 by atom % calculation
Source
Linear Formula
CH3(CH2)1513CH2CO2H
Source
Isotopic Purity
99 atom % 13C
Source
Molecule Details
Sigma Aldrich
591491
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Irritant (Xi)