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Name |
4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde |
EINECS | 253-617-4 |
CAS No. | 37677-14-8 | Density | 0.955 g/cm3 |
PSA | 17.07000 | LogP | 3.65820 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H20O  | Boiling Point | 273.7 °C at 760 mmHg |
Molecular Weight | 192.301 | Flash Point | 96.1 °C |
Transport Information | N/A | Appearance | Clear Colorless to yellow oiliness liquid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Cyclohexene-1-carboxaldehyde,4-(4-methyl-3-penten-1-yl)-;3-Cyclohexene-1-carboxaldehyde,4-(4-methyl-3-pentenyl)- (6CI,7CI,9CI);1-(4-Methyl-3-pentenyl)-1-cyclohexene-4-carboxaldehyde;1-(4-Methyl-3-pentenyl)-4-formyl-1-cyclohexene;4-(4-Methyl-3-pentenyl)-3-cyclohexenecarboxaldehyde;4-(4'-Methylpent-3'-enyl)cyclohex-3-enal;Emfetal;Empetaal;Mirac aldehyde;Para-myrac aldehyde;p-Myrac aldehyde; |
Article Data | 12 |
1.Introduction of 4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
The 4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde, with its CAS NO 37677-14-8, is a kind of clear Colorless to yellow oiliness liquid. It has synonyms of 3-Cyclohexene-1-carboxaldehyde,4-(4-methyl-3-penten-1-yl)-;3-Cyclohexene-1-carboxaldehyde,4-(4-methyl-3-pentenyl)- (6CI,7CI,9CI);1-(4-Methyl-3-pentenyl)-1-cyclohexene-4-carboxaldehyde;1-(4-Methyl-3-pentenyl)-4-formyl-1-cyclohexene;4-(4-Methyl-3-pentenyl)-3-cyclohexenecarboxaldehyde;4-(4'-Methylpent-3'-enyl)cyclohex-3-enal;Emfetal;Empetaal;Mirac aldehyde;Para-myrac aldehyde and p-Myrac aldehyde.
2.Properties of 4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
(1) XLogP3-AA 3 (2) H-Bond Acceptor 1 (3) Rotatable Bond Count 4
(4) Tautomer Count 2 (5) Exact Mass 192.151415 (6) MonoIsotopic Mass 192.151415
(7) Topological Polar Surface Area 17.1 (8) Heavy Atom Count 14 (9) Complexity 244
(10) Covalently-Bonded Unit Count 1 (11) Feature 3D Acceptor Count 1 (12) Feature 3D Hydrophobe Count 1
(13) Feature 3D Ring Count 1 (14) Effective Rotor Count 4.8 (15) Conformer Sampling RMSD 0.6
(16) CID Conformer Count 80
3.Structure descriptors of 4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
IUPAC Name: 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde
InChI: InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,
7-9H2,1-2H3
InChIKey: MQBIZQLCHSZBOI-UHFFFAOYSA-N
Canonical SMILES : CC(=CCCC1=CCC(CC1)C=O)C
4.Toxicity data of 4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 8mL/kg (8mL/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0535072, |
rat | LD50 | oral | 7500uL/kg (7.5mL/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | National Technical Information Service. Vol. OTS0535072, |