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159118-65-7 molecular structure
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(1,2,3,4-13C4)octanoic acid

ChemBase ID: 146330
Molecular Formular: C8H16O2
Molecular Mass: 148.18205935
Monoisotopic Mass: 148.1284491
SMILES and InChIs

SMILES:
CCCC[13CH2][13CH2][13CH2][13C](=O)O
Canonical SMILES:
CCCC[13CH2][13CH2][13CH2][13C](=O)O
InChI:
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i5+1,6+1,7+1,8+1
InChIKey:
WWZKQHOCKIZLMA-WKHKRNGSSA-N

Cite this record

CBID:146330 http://www.chembase.cn/molecule-146330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,4-13C4)octanoic acid
IUPAC Traditional name
(1,2,3,4-13C4)octanoic acid
Synonyms
Caprylic acid-1,2,3,4-13C4
Octanoic acid-1,2,3,4-13C4
羊脂酸-1,2,3,4-13C4
辛酸-1,2,3,4-13C4
CAS Number
159118-65-7
MDL Number
MFCD00209768
PubChem SID
24872807
162240528
PubChem CID
16213598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
493163 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.192975  H Acceptors
H Donor LogD (pH = 5.5) 2.2191668 
LogD (pH = 7.4) 0.510514  Log P 2.7000334 
Molar Refractivity 40.2756 cm3 Polarizability 15.977569 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16 °C(lit.) expand Show data source
Boiling Point
237 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
0.935 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.428(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
99% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 148.16 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)3(13CH2)313CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493163 external link
Packaging
1 g in ampule
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

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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