CAS 17430-98-7 (S)-(+)-1-Cyclohexylethylamine (HCID 5325951)

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Basic information

CAS: 17430-98-7
Standard SMILES: C[C@H](N)C1CCCCC1
InChIKey: XBWOPGDJMAJJDG-ZETCQYMHSA-N
Molecular formula: C8H17N
Average molar mass: 127.23 g/mol
Monoisotopic mass: 127.13609955

Names & identifiers

Preferred name: (S)-(+)-1-Cyclohexylethylamine
IUPAC: (1S)-1-cyclohexylethanamine
English name: (S)-(+)-1-Cyclohexylethylamine
Molecular formula: C8H17N
Molecular weight: 127.23

Names & synonyms

17430-98-7(S)-(+)-1-CyclohexylethylamineRefChem:407587629-006-7(S)-1-Cyclohexylethanamine(1S)-1-cyclohexylethanamine(s)-1-cyclohexylethan-1-amine(1S)-1-Cyclohexylethan-1-Amine(S)-1-cyclohexylethylamineMFCD00066261Cyclohexanemethanamine, alpha-methyl-, (alphaS)-CHEMBL19424

Show more names

1-Cyclohexylethanamine(S)-(+)-1-CYCLOHEXYETHYLAMINE(S)-(+)-1-AMINOETHYLCYCLOHEXANE(S)-(+)-1-CYCLOHEXYLETHYLAMINE 98%(S)-α-Methylcyclohexanemethanamine

(1S)-1-(cyclohexyl)ethylamineN-((S)-1-cyclohexyl-ethyl)amineBDBM50028637AKOS015840729AS-41203CS-0136578EN300-1126501-Cyclohexyl-ethylamine

Database identifiers

CAS: 17430-98-7
PubChem CID: 5325951
DTXSID: DTXSID40938494
ChEMBL: CHEMBL19424
EC Number: 629-006-7
Nikkaji: J58.885G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 74

Physicochemical properties

Melting point: -15 °C · -15°C (estimate)
Boiling point: 60 °C/12 · 60 °C/12 mmHg (lit.)
alpha: 3.5 · 3.5 º (NEAT)
Density: 0.856 g/mL · 0.856 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4614(lit.)
Flash point: 126 °F · 126 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: liquid
pka: 10.89 · 10.89±0.29(Predicted)
Appearance: Colorless to light yellow Liquid
optical activity: 25 · [α]25/D +3.5°, neat
Sensitive: Air Sensitive
BRN: 2935069 · 2935069
InChI: 1S/C8H17N/c1-7(9)8-5-3-2-4-6-8/h7-8H,2-6,9H2,1H3/t7-/m0/s1
InChIKey: XBWOPGDJMAJJDG-ZETCQYMHSA-N
SMILES: C[C@H](N)C1CCCCC1

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (69.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (69.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (70.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H411 (26.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 149 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (69.8%)；Acute Tox. 3 (69.8%)；Skin Corr. 1B (100%)；Eye Dam. 1 (70.5%)；Aquatic Chronic 2 (26.8%)