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7779-70-6 molecular structure
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3-methylbutyl nonanoate

ChemBase ID: 150037
Molecular Formular: C14H28O2
Molecular Mass: 228.37092
Monoisotopic Mass: 228.20893014
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)OCCC(C)C
Canonical SMILES:
CCCCCCCCC(=O)OCCC(C)C
InChI:
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
InChIKey:
SHGMLOSSRPFLKG-UHFFFAOYSA-N

Cite this record

CBID:150037 http://www.chembase.cn/molecule-150037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutyl nonanoate
IUPAC Traditional name
3-methylbutyl nonanoate
Synonyms
Isoamyl nonanoate
壬酸异戊酯
CAS Number
7779-70-6
EC Number
231-933-3
MDL Number
MFCD00048959
PubChem SID
162244199
24900843
PubChem CID
522676
FEMA ID
2078
Council of Europe Number
391
Flavis Number
9.11

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W207802 external link Add to cart Please log in.
Data Source Data ID
PubChem 522676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9014144  LogD (pH = 7.4) 4.9014144 
Log P 4.9014144  Molar Refractivity 68.0679 cm3
Polarizability 27.283884 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
260 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.86 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.429(lit.) expand Show data source
Organoleptic
apricot; floral expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96% expand Show data source
Grade
NI expand Show data source
Linear Formula
CH3(CH2)7CO2CH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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