1,6-Heptadiene

CAT: 0127-OR1076781Size: 1 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1076781Size:1 mL

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CAS Number

3070-53-9

MDL Number

MFCD00008667

Purity

99%

Smiles

C=CCCCC=C

Chemical Information

1,6-Heptadiene

CAS Number	3070-53-9
PubChem CID	16968
IUPAC Name	hepta-1,6-diene
Molecular Formula	C7H12
Molecular Weight	96.17
XLogP	3
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	4
Heavy Atom Count	7
Formal Charge	0
Complexity	45

SMILES

C=CCCCC=C

InChI

InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2

InChIKey

GEAWFZNTIFJMHR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3070-53-9

CID: 16968

Formula: C7H12

MW: 96.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	96.17
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	4
Exact Mass	96.093900383
Monoisotopic Mass	96.093900383
Topological Polar Surface Area	0 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	45.1
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
Compound Is Canonicalized	Yes

Catalog	Name
OR1077367	1,5-Heptadiene (cis- and trans- mixture)
OR1077358	2-Methyl-1,5-heptadiene (cis- and trans- mixture)
OR1023611-01	1,6-Heptadiyne
OR1043810-01	Bicyclo[2.2.1]-2,5-heptadiene-2,3-dicarboxylic Acid
PC450223-01	1,1,1,6,6,6-Hexafluorohexane
OR933379-01	2,4-Heptadien-6-one
OR1024750-01	1-Heptadecene
OR1038845-01	1?6,2,6-thiadiazinane-1,1-dione
PC5778-01	2-Chloro-1,1,1,6,6,6-hexafluorohexa-2,4-diene
PC5801-01	2,4-Dichloro-1,1,1,6,6,6-hexafluorohex-2-ene

Catalog	Name
sc-255951	1,6-Heptadiene
H01050-01	1,6-Heptadiene 99%
sc-486856	1,5-Heptadiene
H01040-01	1,5-Heptadiene 97%
FD73796-01	1- (4-Hydroxy-3-methoxyphenyl) -7- (4-hydroxyphenyl) -1,6-heptadiene-3,5-dione
sc-487579	2-Methyl-1,5-heptadiene (cis- and trans- mixture)
007124	Curcumin (Curcuma Longa, 1,7-bis (4-Hydroxy-3-methoxyphenyl) -1,6-heptadiene-3,5-dione, Diferuloylmethane) discontinued
S8010-03	Sucrose-1,1,6,6,6’,6’-d6
MBS6071646-01	Sucrose-1,1,6,6,6',6'-d6
sc-287269	1,6-Diaminohexane-1,1,6,6-d4