4-Isopropoxybenzaldehyde

HCID 250077

Notes Reactions

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Basic information

CAS: 18962-05-5
Standard SMILES: CC(C)Oc1ccc(C=O)cc1
InChIKey: WDANSDASCKBVKH-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: 4-Isopropoxybenzaldehyde
IUPAC: 4-propan-2-yloxybenzaldehyde
English name: 4-Isopropoxybenzaldehyde
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

4-Isopropoxybenzaldehyde18962-05-5DTXSID50290510RefChem:99495DTXCID80241656606-183-9WDANSDASCKBVKH-UHFFFAOYSA-N4-propan-2-yloxybenzaldehydeALDH1A3-IN-3Benzaldehyde, 4-(1-methylethoxy)-4-(propan-2-yloxy)benzaldehydeMFCD00052357

Show more names

AKOS 226-45AKOS B000275AKOS BC-2523ASISCHEM R42745BUTTPARK 32\08-274-IsopropoxybenzaL

4-iso-Propoxybenzaldehydep-isopropoxybenzaldehyde4-isopropoxy-benzaldehydeSCHEMBL384361CHEMBL5075900NSC 69072STK346821AKOS000190485

Database identifiers

CAS: 18962-05-5
PubChem CID: 250077
DTXSID: DTXSID50290510
ChEMBL: CHEMBL5075900
EC Number: 606-183-9
Nikkaji: J946.317H

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: 135

Physicochemical properties

Melting point: 167 °C · 167 °C
Boiling point: 108 · 108-110 °C (5 mmHg)
Density: 1.036 · 1.036
refractive index: 1.545 · 1.545-1.547
Flash point: 108 · 108-110°C/5mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Light orange to Yellow
Sensitive: Air Sensitive
BRN: 742921 · 742921
InChI: InChI=1S/C10H12O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
InChIKey: WDANSDASCKBVKH-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC(C)C)C=C1
CAS DataBase Reference: 18962 · 18962-05-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26-36
HazardClass: IRRITANT
HS Code: 2912490090 · 2912490090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2912490090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26-36
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesALDH1A3-IN-3 (compound 16) is a potent inhibitor of ALDH1A3, with an IC50 of 0.26 μM. ALDH1A3-IN-3 is also a good ALDH3A1 substrate. ALDH1A3-IN-3 can be used for the research of prostate cancer[1].