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1002-84-2 molecular structure
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pentadecanoic acid

ChemBase ID: 104483
Molecular Formular: C15H30O2
Molecular Mass: 242.3975
Monoisotopic Mass: 242.2245802
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCC(=O)O
Canonical SMILES:
CCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey:
WQEPLUUGTLDZJY-UHFFFAOYSA-N

Cite this record

CBID:104483 http://www.chembase.cn/molecule-104483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentadecanoic acid
IUPAC Traditional name
pentadecanoic acid
Synonyms
C15:0
NSC 28486
Pentadecanoic acid
Pentadecylic Acid
PENTADECANOIC ACID
n-PENTADECYLIC ACID
n-Pentadecanoic acid
十五烷酸
十五酸
CAS Number
1002-84-2
EC Number
213-693-1
MDL Number
MFCD00002745
Beilstein Number
1773831
PubChem SID
24889483
24898646
162091543
PubChem CID
13849
Chemspider ID
13249
FEMA ID
4334
Wikipedia Title
Pentadecanoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 5.1562085 
LogD (pH = 7.4) 3.3970735  Log P 5.812014 
Molar Refractivity 72.4826 cm3 Polarizability 28.869673 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51-53 °C expand Show data source
51-53 °C(lit.) expand Show data source
51-53°C expand Show data source
51-54°C expand Show data source
51-55 °C expand Show data source
Boiling Point
257 °C (100 mmHg) expand Show data source
257 °C/100 mmHg(lit.) expand Show data source
257°C @ 100 mm expand Show data source
257°C/100mm expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
110°C(230°F) expand Show data source
Density
0.842 g/cm3 expand Show data source
Storage Condition
0°C expand Show data source
RTECS
RZ1925000 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 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
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
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
Purity
~99% (capillary GC) expand Show data source
≥98.5% (GC) expand Show data source
≥99% expand Show data source
≥99.5% (GC) expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)13COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156075 external link
Purity: 99%
MP Biomedicals - 05217298 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P6125 external link
包装
1, 5, 25 g in poly bottle
Sigma Aldrich - W433400 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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