4-Butoxybenzaldehyde

HCID 79813

Notes Reactions

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Basic information

CAS: 5736-88-9
Standard SMILES: CCCCOc1ccc(C=O)cc1
InChIKey: XHWMNHADTZZHGI-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: 4-Butoxybenzaldehyde
IUPAC: 4-butoxybenzaldehyde
English name: 4-N-BUTOXYBENZALDEHYDE
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

4-Butoxybenzaldehydep-ButoxybenzaldehydeBenzaldehyde, 4-butoxy-Benzaldehyde, p-butoxy-8OP1TZF294p-(n-Butoxy)benzaldehydeEINECS 227-247-9NSC 508762NSC-508762UNII-8OP1TZF294AI3-05712DTXSID5063992

Show more names

AKOS B000285BUTOXYBENZALDEHYDETIMTEC-BB SBB0080074-butoxy-benzaldehydOTAVA-BB BB7020401737P-N-BUTOXYBENZALDEHYDE

pButoxybenzaldehydeBenzaldehyde, pbutoxyBenzaldehyde, 4butoxyRefChem:98231DTXCID9042205XHWMNHADTZZHGI-UHFFFAOYSA-N5736-88-94-n-Butoxybenzaldehyde

Database identifiers

CAS: 5736-88-9
PubChem CID: 79813
DTXSID: DTXSID5063992
UNII: 8OP1TZF294
EC Number: 227-247-9
Nikkaji: J30.713K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 184 °C · 184 °C
Boiling point: 285 °C · 285 °C (lit.)
Density: 1.031 g/mL · 1.031 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.539(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Liquid
Specific Gravity: 1.031 · 1.031
color: Clear yellow to orang-red
InChI: InChI=1S/C11H14O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,9H,2-3,8H2,1H3
InChIKey: XHWMNHADTZZHGI-UHFFFAOYSA-N
SMILES: C1C=C(OCCCC)C=CC=1C=O
CAS DataBase Reference: 5736 · 5736-88-9(CAS DataBase Reference)
FDA UNII: 8 OP1TZF294 · 8OP1TZF294
EPA Substance Registry System: 4 · Benzaldehyde, 4-butoxy- (5736-88-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29124990 · 29124990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29124990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Butoxybenzaldehyde has been used in the synthesis of:6-amino-4-(4-butoxyphenyl)-3,5-dicyanopyridine-2(1H)-thione16-(p-butoxybenzylidene)androsta-1,4-diene-3,17-dione via condensation reaction with androsta-1,4-diene-3,17-dione

General DescriptionKinetic constant for the inhibition of the diphenolase activity of mushroom tyrosinase by 4-butoxybenzaldehyde has been evaluated.