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27610-92-0 molecular structure
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2-butyloctanoic acid

ChemBase ID: 150430
Molecular Formular: C12H24O2
Molecular Mass: 200.31776
Monoisotopic Mass: 200.17763001
SMILES and InChIs

SMILES:
CCCCCCC(CCCC)C(=O)O
Canonical SMILES:
CCCCCCC(C(=O)O)CCCC
InChI:
InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
InChIKey:
OARDBPIZDHVTCK-UHFFFAOYSA-N

Cite this record

CBID:150430 http://www.chembase.cn/molecule-150430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-butyloctanoic acid
IUPAC Traditional name
octanoic acid, 2-butyl-
Synonyms
2-Butyloctanoic acid
2-丁基辛酸
CAS Number
27610-92-0
EC Number
248-570-1
MDL Number
MFCD00661074
PubChem SID
24870180
162244591
PubChem CID
33970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
464430 external link Add to cart Please log in.
Data Source Data ID
PubChem 33970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.25618  H Acceptors
H Donor LogD (pH = 5.5) 4.1371202 
LogD (pH = 7.4) 2.4473107  Log P 4.576726 
Molar Refractivity 58.6531 cm3 Polarizability 23.339931 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)
Boiling Point
230 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.887 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.438(lit.) expand Show data source
RTECS
RH0368000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
96% expand Show data source
Linear Formula
CH3(CH2)5CH[(CH2)3CH3]CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 464430 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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