4-(Diethoxymethyl)benzaldehyde

HCID 595993

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 81172-89-6
Standard SMILES: CCOC(OCC)c1ccc(C=O)cc1
InChIKey: HTMXMFARWHNJDW-UHFFFAOYSA-N
Molecular formula: C12H16O3
Average molar mass: 208.25 g/mol
Monoisotopic mass: 208.10994437

Names & identifiers

Preferred name: 4-(Diethoxymethyl)benzaldehyde
IUPAC: 4-(diethoxymethyl)benzaldehyde
English name: 4-(Diethoxymethyl)benzaldehyde
Molecular formula: C12H16O3
Molecular weight: 208.25

Names & synonyms

4-(Diethoxymethyl)benzaldehyde81172-89-6Benzaldehyde, 4-(diethoxymethyl)-DTXSID60344331RefChem:515777DTXCID70295406676-828-7MFCD00010217Terephthalaldehyde Mono(diethyl Acetal)terephthaldehyde monodiethylacetalTerephthaldehyde mono(diethyl acetal)4-(diethoxymethy)benzaldehyde

Show more names

4-(DiethoxymethyLTerephthaldehyde MonoTEREPHTHALALDEHYDE DIETHYL ACETAL4-(Diethoxymethyl)benzaldehyde 98%Terephthaldehyde diethyl monoacetalTerephthaldehydeMonoDiethylacetal97%Terephthaldialdehyd monodiethylacetal

4-(diethyoxymethyl)benzaldehydeTerephthaldialdehyde monodiethyl acetalAKOS015838696Terephthalaldehyde mono-(diethyl acetal)CS-0013357EN300-1717699F2191-01574-diethoxymethylbenzaldehyde

Database identifiers

CAS: 81172-89-6
PubChem CID: 595993
DTXSID: DTXSID60344331
EC Number: 676-828-7
Nikkaji: J534.175B

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 168

Physicochemical properties

Boiling point: 89 · 89-93 °C (7 mmHg)
Density: 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.506(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: liquid (clear)
color: clear deep yellow
Water Solubility: soluble in alcohol, chlorinated solvents and toluene. Decomposes in water.
Sensitive: Air Sensitive
BRN: 4293872 · 4293872
InChI: InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3
InChIKey: HTMXMFARWHNJDW-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(C(OCC)OCC)C=C1
CAS DataBase Reference: 81172 · 81172-89-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
F: 1 · 1-10
Hazard Note: Irritant
HS Code: 29124900 · 29124900
Storage Class: 10 · 10 - Combustible liquids

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

Regulatory InformationBenzaldehyde, 4-(diethoxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 1-10
PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29124900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26
Storage Class: 10 - Combustible liquids
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313