CAS
94135-45-2 Purity
96%
94135-45-2 Purity
96%
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3-(1,5-Dimethylhexyl)tetrahydro-2H-pyran-2-one
CAS
94135-50-9
Catalog Number
ACM94135509
Category
Other Products
Molecular Weight
212.328460 [g/mol]
Molecular Formula
C13H24O2
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Specification
Synonyms
EINECS 302-919-5, CID3023717, 3-(1,5-Dimethylhexyl)tetrahydro-2H-pyran-2-one, 94135-50-9
IUPAC Name
3-(6-methylheptan-2-yl)oxan-2-one
Canonical SMILES
CC(C)CCCC(C)C1CCCOC1=O
InChI Key
PBJIRSQPYIGFLC-UHFFFAOYSA-N
Boiling Point
286.3ºC at 760mmHg
Flash Point
115.5ºC
Density
0.927g/cm³
EC Number
302-919-5
Exact Mass
212.17800
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of the compound with PubChem CID 3023717?
The molecular formula is C13H24O2.
What is the molecular weight of the compound?
The molecular weight is 212.33 g/mol.
What are some synonyms of the compound?
Some synonyms include 94135-50-9, 3-(1,5-Dimethylhexyl)tetrahydro-2H-pyran-2-one, and DTXSID30916327.
When was the compound created and last modified in PubChem?
It was created on 2005-08-08 and last modified on 2023-12-30.
What is the IUPAC name of the compound?
The IUPAC name is 3-(6-methylheptan-2-yl)oxan-2-one.
What is the InChIKey of the compound?
The InChIKey is PBJIRSQPYIGFLC-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound have?
The compound has 2 hydrogen bond acceptors.
What is the topological polar surface area of the compound?
The topological polar surface area is 26.3 Å2.
How many rotatable bond counts does the compound have?
The compound has 5 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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94135-46-3 Purity
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94135-47-4 Purity
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94135-47-4 Purity
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