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| CAS No.: | 106-72-9 |
|---|---|
| Name: | 2,6-Dimethyl-5-heptenal |
| Article Data: | 32 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H16O |
| Molecular Weight: | 140.225 |
| Synonyms: | 2,6-Dimethyl-5-hepten-1-al;Bergamal;Melonal;NSC78450; |
| EINECS: | 203-427-2 |
| Density: | 0.833 g/cm3 |
| Melting Point: | -23oC |
| Boiling Point: | 187.7 °C at 760 mmHg |
| Flash Point: | 60.6 °C |
| Solubility: | Soluble in alcohol, paraffin oil. Insoluble in water. |
| Appearance: | Clear colorless liquid. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 1987 |
| PSA: | 17.07000 |
| LogP: | 2.56780 |
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Chemistry
Molecular Structure of 2,6-Dimethyl-5-heptenal (CAS NO.106-72-9):
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IUPAC Name: 2,6-Dimethylhept-5-enal
Molecular Formula: C9H16O
Molecular Weight: 140.22
EINECS: 203-427-2
FEMA: 2389
XLogP3-AA: 2.5
H-Bond Donor: 0
H-Bond Acceptor: 1
Index of Refraction: 1.433
Molar Refractivity: 43.79 cm3
Molar Volume: 168.2 cm3
Surface Tension: 26 dyne/cm
Density: 0.833 g/cm3
Flash Point: 60.6 °C
Enthalpy of Vaporization: 42.39 kJ/mol
Boiling Point: 187.7 °C at 760 mmHg
Vapour Pressure: 0.622 mmHg at 25 °C
Sensitive: Air Sensitive
Canonical SMILES: CC(CCC=C(C)C)C=O
InChI: InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
InChIKey: YGFGZTXGYTUXBA-UHFFFAOYSA-N
Uses
2,6-Dimethyl-5-heptenal (CAS NO.106-72-9) is used as a daily food flavor for preparation of cantaloupe, cucumbers and tropical fruit flavor.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13(Suppl), Pg. 793, 1975. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13(Suppl), Pg. 793, 1975. |
Safety Profile
Safety Information of 2,6-Dimethyl-5-heptenal (CAS NO.106-72-9):
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 1987
WGK Germany: 2
RTECS: MJ8797000
Hazard Note: Irritant
HazardClass: 3
PackingGroup: III
When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
2,6-Dimethyl-5-heptenal (CAS NO.106-72-9), its Synonyms are 2,6-Dimethyl-2-hepten-7-al ; 2,6-Dimethyl-5-heptenal (natural) ; 2,6-Dimethylhept-5-en-1-al ; 5-Heptenal, 2,6-dimethyl- ; Melonal ; Bergamal .