3-Isopropoxybenzaldehyde

HCID 712914

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Basic information

CAS: 75792-33-5
Standard SMILES: CC(C)Oc1cccc(C=O)c1
InChIKey: NOBKCEXLDDGYID-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: 3-Isopropoxybenzaldehyde
IUPAC: 3-propan-2-yloxybenzaldehyde
English name: 3-Isopropoxy-benzaldehyde
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

3-Isopropoxybenzaldehyde75792-33-5DTXSID10351898RefChem:280149DTXCID90302964NOBKCEXLDDGYID-UHFFFAOYSA-N3-propan-2-yloxybenzaldehyde3-(propan-2-yloxy)benzaldehyde3-Isopropoxy-benzaldehydeMFCD019220053-(methylethoxy)benzaldehyde3-iso-propoxybenzaldehyde

Show more names

ZERO/006043ZINC00106336AKOS BC-2525ALINDA 98893BAS 09975721ASISCHEM D29273TIMTEC-BB SBB009948ASINEX-REAG BAS 099757213-(1-Methylethoxy)benzaldehyde

m-isopropoxybenzaldehyde3-isopropoxy benzaldehyde3-iso-propyloxybenzaldehydeSCHEMBL599867SCHEMBL2517671SCHEMBL299514283-[(Propan-2-yl)oxy]benzaldehydeALBB-001150

Database identifiers

CAS: 75792-33-5
PubChem CID: 712914
DTXSID: DTXSID10351898
EC Number: 672-084-2
Nikkaji: J1.325.713B

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 143

Physicochemical properties

Boiling point: 110 · 110-113 °C(Press: 2 Torr)
Density: 1.036 · 1.036±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C10H12O2/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
InChIKey: NOBKCEXLDDGYID-UHFFFAOYSA-N
SMILES: CC(C)Oc1cccc(C=O)c1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P363-P501
Hazard Codes: Xi
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2912490090 · 2912490090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Skin Sens. 1