CAS 18986-09-9 4-(3-Methylbutoxy)benzaldehyde (HCID 250101)

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Basic information

CAS: 18986-09-9
Standard SMILES: CC(C)CCOc1ccc(C=O)cc1
InChIKey: WWBHAIFPHGGVCW-UHFFFAOYSA-N
Molecular formula: C12H16O2
Average molar mass: 192.25 g/mol
Monoisotopic mass: 192.11502975

Names & identifiers

Preferred name: 4-(3-Methylbutoxy)benzaldehyde
IUPAC: 4-(3-methylbutoxy)benzaldehyde
English name: 4-(3-Methyl-butoxy)-benzaldehyde
Molecular formula: C12H16O2
Molecular weight: 192.25

Names & synonyms

18986-09-94-(3-methylbutoxy)benzaldehyde4-(3-Methyl-butoxy)-benzaldehyde4-(Isopentyloxy)benzaldehydeMFCD022541254-iso-pentoxybenzaldehydeBenzaldehyde, 4-(3-methylbutoxy)-Benzaldehyde,4-(3-methylbutoxy)-NSC691064-isopentyloxybenzaldehydeNCIOpen2_000531p-(3-methylbutoxy)benzaldehyde

Show more names

SCHEMBL7079626SCHEMBL7839990p-(3-methylbutoxy)-benzaldehydeDTXSID20290522WWBHAIFPHGGVCW-UHFFFAOYSA-NTAA98609NSC-69106SBB080446

Database identifiers

CAS: 18986-09-9
PubChem CID: 250101
DTXSID: DTXSID20290522
EC Number: 113-509-9

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 158

Physicochemical properties

Boiling point: 136 · 136-137 °C(Press: 5 Torr)
Density: 1.003 · 1.003±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312+P330-P501
HS Code: 2912490090 · 2912490090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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.