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» Compound Summary
Isoamyl nonoate -
Compound Summary
(CID
522676
)
Table of Contents
Synonyms
Properties
Descriptors
Compound Information
Substance Information
Category
Exports
Depositor-Supplied Synonyms:
(Total: 15)
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Isoamyl nonoate
Isoamyl nonanoate
Isoamyl nonylate
Isopentyl nonylate
Isoamyl pelargonate
Isopentyl nonanoate
Isopentyl pelargonate
3-Methylbutyl nonanoate
3-Methylbutyl pelargonate
Nonanoic acid, 3-methylbutyl ester
Properties Computed from Structure:
Molecular Weight
228.37092 [g/mol]
Molecular Formula
C
14
H
28
O
2
XLogP3-AA
5.3
H-Bond Donor
0
H-Bond Acceptor
2
Rotatable Bond Count
11
Exact Mass
228.20893
MonoIsotopic Mass
228.20893
Topological Polar Surface Area
26.3
Heavy Atom Count
16
Formal Charge
0
Complexity
164
Isotope Atom Count
0
Defined Atom StereoCenter Count
0
Undefined Atom StereoCenter Count
0
Defined Bond StereoCenter Count
0
Undefined Bond StereoCenter Count
0
Covalently-Bonded Unit Count
1
Descriptors Computed from Structure:
IUPAC Name:
3-methylbutyl nonanoate
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
Compound Information:
CID
522676
Create Date: 2005-03-27
Similar Compounds:
399 Links
Similar Conformers:
47 Links
View Conformers
Substance Information:
Substances:
7 Links
Category:
[for same structure substances]
Biological Properties:
1 Link
DiscoveryGate
(
1
)
SID
8672037
- External ID:
522676
Physical Properties:
2 Links
NIST
(
1
)
SID
10353090
- External ID: 3976398533
NIST Chemistry WebBook
(
1
)
SID
10535682
- External ID:
3976398533
Substance Vendors:
2 Links
ChemSpider
(
1
)
SID
39350862
- External ID:
455934
Sigma-Aldrich
(
1
)
SID
24900843
- External ID:
W207802_ALDRICH
Theoretical Properties:
1 Link
ChemDB
(
1
)
SID
6000599
- External ID:
6694610
Toxicology:
1 Link
ChemIDplus
(
1
)
SID
204210
- External ID:
007779706
ASN1
XML
SDF
2D
3D
2D
3D
Compound ID
522676
Molecular Weight
228.37092 [g/mol]
Molecular Formula
C
14
H
28
O
2
XLogP3-AA
5.3
H-Bond Donor
0
H-Bond Acceptor
2
Links
NLM Toxicology Link
Chemical Structure Search
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