CAS 61657-61-2 4-(Diethylamino)-2-ethoxybenzaldehyde (HCID 958708)

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Basic information

CAS: 61657-61-2
Standard SMILES: CCOc1cc(N(CC)CC)ccc1C=O
InChIKey: XPSLOHMBERQXIX-UHFFFAOYSA-N
Molecular formula: C13H19NO2
Average molar mass: 221.29 g/mol
Monoisotopic mass: 221.14157885

Names & identifiers

Preferred name: 4-(Diethylamino)-2-ethoxybenzaldehyde
IUPAC: 4-(diethylamino)-2-ethoxybenzaldehyde
English name: 4-Diethylamino-2-ethoxy-benzaldehyde
Molecular formula: C13H19NO2
Molecular weight: 221.3

Names & synonyms

4-(diethylamino)-2-ethoxybenzaldehyde61657-61-24-Diethylamino-2-ethoxy-benzaldehydeMFCD030319914-(diethylamino)-2-ethoxy-benzaldehyde2-ethoxy-4-(diethylamino)benzaldehydeBenzaldehyde, 4-(diethylamino)-2-ethoxy-Oprea1_502373SCHEMBL5146907DTXSID80359321XPSLOHMBERQXIX-UHFFFAOYSA-NBBL029855

Show more names

TIMTEC-BB SBB011478CHEMBRDG-BB 6876953ASINEX-REAG BAS 135210394-(diethylamino)-2-ethoxybenzaldehyde(SALTDATA: FREE)

SBB011478STL374381AKOS000113615DA-19606VS-09472CS-0118164ST50295921F059914

Database identifiers

CAS: 61657-61-2
PubChem CID: 958708
DTXSID: DTXSID80359321
Nikkaji: J503.217B

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 204

Physicochemical properties

Melting point: 45.8 °C · 45.8 °C
Boiling point: 349.3 · 349.3±27.0 °C(Predicted)
Density: 1.04 · 1.040±0.06 g/cm3(Predicted)
pka: 3 · 3.00±0.42(Predicted)
form: solid
InChI: 1S/C13H19NO2/c1-4-14(5-2)12-8-7-11(10-15)13(9-12)16-6-3/h7-10H,4-6H2,1-3H3
InChIKey: XPSLOHMBERQXIX-UHFFFAOYSA-N
SMILES: CCN(CC)C(C=C1)=CC(OCC)=C1C([H])=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
Hazard Codes: Xi
HazardClass: IRRITANT