(S)-4-Methylheptan-3-one - CAS 51532-30-0
Catalog: |
BB076289 |
Product Name: |
(S)-4-Methylheptan-3-one |
CAS: |
51532-30-0 |
Synonyms: |
(S)-(+)-4-Methyl-3-heptanone; (4S)-4-Methylheptan-3-one; (+)-4-Methyl-3-heptanone; (4S)-4-Methyl-3-heptanone |
IUPAC Name: | (4S)-4-methylheptan-3-one |
Description: | (S)-4-Methylheptan-3-one is a naturally occurring defensive compound. |
Molecular Weight: | 128.21 |
Molecular Formula: | C8H16O |
Canonical SMILES: | CCCC(C)C(=O)CC |
InChI: | InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 |
InChI Key: | MVLRILUUXLBENA-ZETCQYMHSA-N |
References: | Meier, Gary Allen. et al., Dissertation.(1986). |
Complexity: | 86.6 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.12011513 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.12011513 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 17.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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