4-Ethoxy-3-hydroxybenzaldehyde

HCID 75679

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Basic information

CAS: 2539-53-9
Standard SMILES: CCOc1ccc(C=O)cc1O
InChIKey: BCLVKHGKEGFPJV-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: 4-Ethoxy-3-hydroxybenzaldehyde
IUPAC: 4-ethoxy-3-hydroxybenzaldehyde
English name: 4-ethoxy-3-hydroxybenzaldehyde
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

4-Ethoxy-3-hydroxybenzaldehydeIsoethylvanillinEthylisovanillineBenzaldehyde, 4-ethoxy-3-hydroxy-ZXT8NHP4HBBRN 2048366EINECS 219-812-3UNII-ZXT8NHP4HBDTXSID00625054-08-00-01765 (Beilstein Handbook Reference)RefChem:98826DTXCID4037293

Show more names

ethyl isovanilline3-Hydroxy-4-Ethoxy-Benzaldehyde

219-812-3BCLVKHGKEGFPJV-UHFFFAOYSA-N2539-53-94-ethoxy-3-hydroxy benzaldehyde4-ethoxy-3-hydroxy-benzaldehydeMFCD008375913-hydroxy-4-ethoxybenzaldehyde3-hydroxy4-ethoxybenzaldehyde

Database identifiers

CAS: 2539-53-9
PubChem CID: 75679
DTXSID: DTXSID0062505
UNII: ZXT8NHP4HB
EC Number: 219-812-3
Nikkaji: J176G

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 125 °C · 125 °C
Boiling point: 178 °C · 178°C (estimate)
Density: 1.1097 · 1.1097 (rough estimate)
refractive index: 1.4371 · 1.4371 (estimate)
pka: 9.38 · 9.38±0.10(Predicted)
LogP: 1.759 · 1.759 (est)
CAS DataBase Reference: 2539 · 2539-53-9
EWG's Food Scores: 1 · 1
FDA UNII: 8 NHP4HB · ZXT8NHP4HB
EPA Substance Registry System: 4 · Benzaldehyde, 4-ethoxy-3-hydroxy- (2539-53-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H315-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
TSCA: TSCA listed
HS Code: 2914500090 · 2914500090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

tsca: TSCA listed
hs_code: 2914500090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H302-H315-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P