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Basic Information
CAS No.: 6728-31-0
Name: CIS-4-HEPTENAL
Article Data: 14
Molecular Structure:
Molecular Structure of 6728-31-0 (CIS-4-HEPTENAL)
Formula: C7H12O
Molecular Weight: 112.172
Synonyms: 4-Heptenal,(Z)- (8CI);(4Z)-Heptenal;(Z)-4-Heptenal;4-cis-Heptenal;cis-4-Heptenal;FEMA No. 3289;Propylidenebutyraldehyde;UNII-5BJ99WWP64;
EINECS: 229-779-7
Density: 0.83 g/cm3
Melting Point: -53.35°C (estimate)
Boiling Point: 151.6 °C at 760 mmHg
Flash Point: 35.2 °C
Appearance: colorless to light yellow liquid
Risk Codes: 10
Safety: 16
Transport Information: UN 1989
PSA: 17.07000
LogP: 1.93170
Synthetic route
6191-71-5

(Z)-4-hepten-1-ol

6728-31-0

(Z)-4-heptenal

18492-65-4

7,7-diethoxy-hept-3c-ene

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
With formic acid
36872-14-7

2-hex-3-enyl-4,4,6-trimethyl-[1,3]oxazinane

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
With oxalic acid
928-96-1

(Z)-3-Hexen-1-ol

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multistep reaction;
Multi-step reaction with 3 steps
1: PBr3, Py
2: (i) Mg, (ii) /BRN= 1719716/
3: HCO2H
View Scheme
5009-31-4

(Z)-1-Bromo-3-hexene

201230-82-2

carbon monoxide

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene at 80℃; under 49400 Torr; for 3h;80 % Chromat.
530086-82-9

(Z)-2-(hept-4-en-1-yloxy)tetrahydro-2H-pyran

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 74 percent / conc. H2SO4 / acetone; H2O / 20 °C
2: 65 percent / NACAA / CH2Cl2; pyridine / 0.33 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: toluene-4-sulfonic acid / methanol / 15 h / 20 °C
2: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene / dichloromethane / 1 h / 20 °C
View Scheme
16400-32-1

1-bromo-pent-2-yne

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 60 percent / benzene / 12 h / Heating
2: 65 percent / NaCl, H2O / dimethylsulfoxide / 8 h / 160 °C
3: 76 percent / LAH, EtOH / diethyl ether
4: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
5: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
42397-24-0

hept-4-yn-1-ol

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
2: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
6261-22-9

pent-2-yn-1-ol

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 77 percent / PBr3, pyridine / diethyl ether / Ambient temperature
2: 60 percent / benzene / 12 h / Heating
3: 65 percent / NaCl, H2O / dimethylsulfoxide / 8 h / 160 °C
4: 76 percent / LAH, EtOH / diethyl ether
5: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
6: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
98442-18-3

ethyl 2-carbethoxy-hept-4-yn-1-oate

6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 65 percent / NaCl, H2O / dimethylsulfoxide / 8 h / 160 °C
2: 76 percent / LAH, EtOH / diethyl ether
3: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
4: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
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    cis-4-Heptenal

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Specification

The 4-Heptenal, (4Z)-, with the CAS registry number 67284-57-5, is also known as 4-cis-Heptenal. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; G-H; Alpha Sort; E-L; Volatiles/Semivolatiles. Its EINECS number is 229-779-7. This chemical's molecular formula is C7H12O and formula weight is 112.17. What's more, its IUPAC name is (Z)-hept-4-enal. It is flammable, so you should keep it away from sources of ignition - No smoking. Its storage temperature is 0-6°C.

Physical properties of 4-Heptenal, (4Z)- are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.427; (8)Molar Refractivity: 34.72 cm3; (9)Molar Volume: 135 cm3; (10)Surface Tension: 26.6 dyne/cm; (11)Density: 0.83 g/cm3; (12)Flash Point: 35.2 °C; (13)Enthalpy of Vaporization: 38.84 kJ/mol; (14)Boiling Point: 151.6 °C at 760 mmHg; (15)Vapour Pressure: 3.64 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC=CCCC=O
(2)Isomeric SMILES: CC/C=C\CCC=O
(3)InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
(4)InChIKey: VVGOCOMZRGWHPI-ARJAWSKDSA-N