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109-15-9 molecular structure
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octyl 2-methylpropanoate

ChemBase ID: 150056
Molecular Formular: C12H24O2
Molecular Mass: 200.31776
Monoisotopic Mass: 200.17763001
SMILES and InChIs

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

Cite this record

CBID:150056 http://www.chembase.cn/molecule-150056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octyl 2-methylpropanoate
IUPAC Traditional name
octyl 2-methylpropanoate
Synonyms
Octyl isobutyrate
异丁酸辛酯
CAS Number
109-15-9
EC Number
203-651-0
MDL Number
MFCD00048933
PubChem SID
162244218
24901188
PubChem CID
61024
FEMA ID
2808
Council of Europe Number
593
Flavis Number
9.473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W280801 external link Add to cart Please log in.
Data Source Data ID
PubChem 61024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2682443  LogD (pH = 7.4) 4.2682443 
Log P 4.2682443  Molar Refractivity 58.8918 cm3
Polarizability 23.596272 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
245 °C(lit.) expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
Density
0.856 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.421(lit.) expand Show data source
Organoleptic
creamy; green; earthy; woody; soapy expand Show data source
RTECS
UA2466375 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
Linear Formula
(CH3)2CHCO2(CH2)7CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W280801 external link
Packaging
1 sample in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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