p-(Hexyloxy)benzaldehyde

HCID 79816

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5736-94-7
Standard SMILES: CCCCCCOc1ccc(C=O)cc1
InChIKey: GWXUVWKBVROFDM-UHFFFAOYSA-N
Molecular formula: C13H18O2
Average molar mass: 206.28 g/mol
Monoisotopic mass: 206.13067981

Names & identifiers

Preferred name: p-(Hexyloxy)benzaldehyde
IUPAC: 4-hexoxybenzaldehyde
English name: 4-n-Hexyloxybenzaldehyde
Molecular formula: C13H18O2
Molecular weight: 206.28

Names & synonyms

4-(Hexyloxy)benzaldehyde5736-94-74-HexoxybenzaldehydeBenzaldehyde, 4-(hexyloxy)-Benzaldehyde, p-(hexyloxy)-p-(Hexyloxy)benzaldehydeZU34J4QL75EINECS 227-251-0NSC 508752NSC-508752DTXSID00639954-(N-HEXYLOXY)BENZALDEHYDE

Show more names

FR-0729NSC508752SBB008001ZINC01603199449067_ALDRICHTIMTEC-BB SBB008001P-HEXOXYBENZALDEHYDE

RefChem:857948DTXCID4042208227-251-04-Hexyloxybenzaldehyde4-n-Hexyloxybenzaldehydep-HexyloxybenzaldehydeMFCD00016615p-n-Hexyloxybenzaldehyde

Database identifiers

CAS: 5736-94-7
PubChem CID: 79816
DTXSID: DTXSID0063995
UNII: ZU34J4QL75
EC Number: 227-251-0
Nikkaji: J141.717G

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 15
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 154 · 154-155 °C6 mm Hg(lit.)
Density: 0.992 g/mL · 0.992 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.529(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
form: Liquid
Specific Gravity: 1 · 1
color: Clear colorless to light yellow
Sensitive: Air Sensitive
BRN: 1912341 · 1912341
InChI: InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3
InChIKey: GWXUVWKBVROFDM-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OCCCCCC)C=C1
CAS DataBase Reference: 5736 · 5736-94-7(CAS DataBase Reference)
FDA UNII: 34 J4QL75 · ZU34J4QL75
EPA Substance Registry System: 4 · Benzaldehyde, 4-(hexyloxy)- (5736-94-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29124990 · 29124990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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, 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)

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