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4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde

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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 C13H20 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 Molecular Structure of 37677-14-8 (MYRAC ALDEHYDE) 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

4-(4-Methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde Specification

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,

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