Structure Database (LMSD)

Common Name
Heptan-4-ol
Systematic Name
Heptan-4-ol
Synonyms
LM ID
LMFA05000484
Formula
C7H16O
Exact Mass
Calculate m/z
116.120115
Sum Composition
FOH 7:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cephalotes pusillus (#606754)
Insecta (#50557)
Exocrine chemistry of the myrmicine ant Zacryptocerus pusillus (Hymenoptera: Formicidae).,
Arch Insect Biochem Physiol, 2006
Pubmed ID: 16921517
Philantomba monticola (#907742)
Mammalia (#40674)
Notes: Mammalian Pheromone Studies, VI. Compounds from the Preorbital Gland of the Blue Duiker, Cephalophus monticola,
Z Naturforschung C, 1987

String Representations

InChiKey (Click to copy)
YVBCULSIZWMTFY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
SMILES (Click to copy)
CCCC(O)CCC

Other Databases

CHEBI ID
165516
PubChem CID
11513

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 138.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.23
Molar Refractivity 36.33

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Created at
-
Updated at
22nd Oct 2024