Cyclohexanepropionaldehyde

HCID 78070CAS 4361-28-8

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Basic information

Standard SMILES: O=CCCC1CCCCC1
InChIKey: RKFNAZGRJVNWEW-UHFFFAOYSA-N
Molecular formula: C9H16O
Average molar mass: 140.22 g/mol
Monoisotopic mass: 140.12011513

Names & identifiers

Preferred name: Cyclohexanepropionaldehyde
IUPAC: 3-cyclohexylpropanal
English name: cyclohexanepropionaldehyde
Molecular formula: C9H16O
Molecular weight: 140.22

Names & synonyms

CyclohexanepropanalCyclohexanepropionaldehyde3-CyclohexylpropionaldehydeNSC 20772EINECS 224-446-2DTXSID20195886RefChem:129603DTXCID60118377224-446-2RKFNAZGRJVNWEW-UHFFFAOYSA-N3-Cyclohexylpropanal4361-28-8

Show more names

MFCD00012280DHT5VZP5ZFNSC-207723-cyclohexylpropan-1-al3-(Cyclohexyl)propionaldehydeNSC207723-Cyclohexylpropanal #UNII-DHT5VZP5ZF

Database identifiers

CAS: 4361-28-8
PubChem CID: 78070
DTXSID: DTXSID20195886
UNII: DHT5VZP5ZF
EC Number: 224-446-2
Nikkaji: J205.744A

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 92.9

Physicochemical properties

Boiling point: 216.76 °C · 216.76°C (rough estimate)
Density: 0.9063 · 0.9063 (rough estimate)
refractive index: 1.466 · 1.4660 (estimate)
storage temp.: -20 °C · -20°C Freezer
solubility: soluble in Acetone, Dichloromethane, Methanol
form: solid
Stability: Product unstable. Use immediately upon receipt.
InChI: 1S/C9H16O/c10-8-4-7-9-5-2-1-3-6-9/h8-9H,1-7H2
InChIKey: RKFNAZGRJVNWEW-UHFFFAOYSA-N
SMILES: O=CCCC1CCCCC1
LogP: 2.97 · 2.970 (est)
FDA UNII: 5 VZP5ZF · DHT5VZP5ZF
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 3 · GHS03,GHS05,GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 272 · H272-H290-H315-H317-H319-H341-H400
Precautionary statements: 201 · P201-P202-P210-P220-P221-P234-P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P308+P313-P333+P313-P337+P313-P370+P378-P390-P391-P405-P406-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationCyclohexanepropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

wgk: WGK 3
Signal word: Danger
Symbol(GHS): GHS03,GHS05,GHS07,GHS08,GHS09
Storage Class: 11 - Combustible Solids
Hazard statements: H272-H290-H315-H317-H319-H341-H400
Precautionary statements: P201-P202-P210-P220-P221-P234-P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P308+P313-P333+P313-P337+P313-P370+P378-P390-P391-P405-P406-P501