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(E)-hex-3-enal(CAS No. 69112-21-6)

(E)-hex-3-enal C6H10O (cas 69112-21-6) Molecular Structure

69112-21-6 Structure

Identification and Related Records

【Name】
(E)-hex-3-enal
【CAS Registry number】
69112-21-6
【Synonyms】
(E)-hex-3-enal
3-Hexenal, (3E)-
(E)-3-Hexenal
3-Hexenal, (E)-
3-Hexenal, trans-
Brn 1720172
Einecs 273-874-6
【EINECS(EC#)】
273-874-6
【Molecular Formula】
C6H10O (Products with the same molecular formula)
【Molecular Weight】
98.143
【Inchi】
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
【InChIKey】
GXANMBISFKBPEX-ONEGZZNKSA-N
【Canonical SMILES】
CCC=CCC=O
【Isomers smiles】
CC/C=C/CC=O
【MOL File】
69112-21-6.mol

Chemical and Physical Properties

【Computed Properties】
Molecular Weight:98.143 [g/mol]
Molecular Formula:C6H10O
XLogP3-AA:1.1
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Tautomer Count:3
Exact Mass:98.073165
MonoIsotopic Mass:98.073165
Topological Polar Surface Area:17.1
Heavy Atom Count:7
Formal Charge:0
Complexity:64.6
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.4
CID Conformer Count:44

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