Trans-4′-Pentyl-(1,1′-bicyclohexyl)-4-carboxylic acid CAS#:65355-33-1; 凯望编码 (ChemWhat Code): 1411048

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Trans-4′-Pentyl-(1,1′-bicyclohexyl)-4-carboxylic acid
IUPAC Name4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid  
分子结构trans-4-Pentyl-11-bicyclohexyl-4-carboxylic-acid-CAS-65355-33-1
CAS编号 65355-33-1
MDL NumberMFCD22379991
别名trans-4′-Pentyl-(1,1′-bicyclohexyl)-4-carboxylic acid
4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
trans-4-Pentyl-(1,1-bicyclohexyl)-4-carboxylic acid
4′-pentyl-1,1′-bi(cyclohexyl)-4-carboxylic acid
trans,trans-4′-Pentylbicyclohexyl-4-carboxylic Acid
trans-4-(trans-4-pentylcyclohexyl)cyclohexanecarboxylic acid
(TRANS,TRANS)-4′-PENTYL-[1,1′-BICYCLOHEXYL]-4-CARBOXYLIC ACID
5309-12-6
4′-Pentyl-bicyclohexyl-4-carboxylic acid
trans-4-(trans-4-Amylcyclohe
SCHEMBL1961977
SCHEMBL1961978
SCHEMBL4159828
SCHEMBL4159836
SCHEMBL9340270
SCHEMBL12918855
DTXSID00967609
分子式C18H32O2
分子量280.451
InChIInChI=1S/C18H32O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h14-17H,2-13H2,1H3,(H,19,20)
InChI KeyVRPANQODGRNWRV-UHFFFAOYSA-N
Canonical SMILESCCCCCC1CCC(CC1)C2CCC(CC2)C(=O)O

Physical Data

AppearanceWhite solid
Melting Point, °C Solvent (Melting Point)
220
Boiling Point, °C
245

Route of Synthesis (ROS)

Route of Trans-4′-Pentyl-(1,1′-bicyclohexyl)-4-carboxylic acid CAS 65355-33-1

ConditionsYield
With thionyl chloride at 70℃; for 1h;
With thionyl chloride
With thionyl chloride In benzene

Safety and Hazards

Pictogram(s)exclamation-markenvironment
SignalDanger
GHS Hazard StatementsH315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (66.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (33.33%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H410 (33.33%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement CodesP261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

Transportationdangerous goods
HS CodeNo data available
StorageStore at room temperature, sealed and away from light.
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量280.451
logP7.569
HBA2
HBD1
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)37.3
Rotatable Bond (RotB)6
Matching Veber Rules2
Use Pattern
Trans-4′-Pentyl-(1,1′-bicyclohexyl)-4-carboxylic acid used in the synthesis of fine chemicals such as medicine and pesticides.

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