CAS 10575-25-4 4-(Diethylamino)-2-butyn-1-ol (HCID 82735)

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Basic information

CAS: 10575-25-4
Standard SMILES: CCN(CC)CC#CCO
InChIKey: ACGZBRWTWOZSFU-UHFFFAOYSA-N
Molecular formula: C8H15NO
Average molar mass: 141.21 g/mol
Monoisotopic mass: 141.1153641

Names & identifiers

Preferred name: 4-(Diethylamino)-2-butyn-1-ol
IUPAC: 4-(diethylamino)but-2-yn-1-ol
English name: 4-Diethylamino-2-butyn-1-ol
Molecular formula: C8H15NO
Molecular weight: 141.21

Names & synonyms

10575-25-44-(Diethylamino)-2-butyn-1-ol2-Butyn-1-ol, 4-(diethylamino)-EINECS 234-163-6MA2DE62U5WDTXSID30147311EC 234-163-6RefChem:515780DTXCID8069802234-163-64-(diethylamino)but-2-yn-1-ol4-Diethylamino-2-butyn-1-ol

Show more names

TIMTEC-BB SBB008755(CH3CH2)2NCH2C≡CCH2OHOxybutynin Impurity 124-Diethylamino-2-Butyn- 1-O11-(DiethylaMino)-2-butyn-4-ol4-Diethylamino-2-butyn-1-ol>4-(N,N-Diethylamino)butyn-1-ol

MFCD006713564-diethylamino-2-butyne-ol4-diethylaminobut-2-yn-1-ol4-(diethylamino)-but-2-yn-1-ol4-Diethylamino-2-butyn-1-ol, 97%AKOS015838647Q27283747UNII-MA2DE62U5W

Database identifiers

CAS: 10575-25-4
PubChem CID: 82735
DTXSID: DTXSID30147311
UNII: MA2DE62U5W
EC Number: 234-163-6
Nikkaji: J226.997J

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Physicochemical properties

Boiling point: 231 · 231-232 °C (lit.)
Density: 0.952 g/mL · 0.952 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.479(lit.)
Flash point: 220 °F · 220 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate, Methanol
form: Oil
pka: 13.01 · 13.01±0.10(Predicted)
color: Clear Colorless
Water Solubility: 11 g/L · Soluble in chloroform and ethyl acetate. Soluble in water 11 g/L @25°C.
InChI: 1S/C8H15NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-4,7-8H2,1-2H3
InChIKey: ACGZBRWTWOZSFU-UHFFFAOYSA-N
SMILES: CCN(CC)CC#CCO
FDA UNII: 2 DE62U5W · MA2DE62U5W
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (30.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.