4-Butylbenzaldehyde

HCID 70988

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Basic information

CAS: 1200-14-2
Standard SMILES: CCCCc1ccc(C=O)cc1
InChIKey: ARIREUPIXAKDAY-UHFFFAOYSA-N
Molecular formula: C11H14O
Average molar mass: 162.23 g/mol
Monoisotopic mass: 162.10446507

Names & identifiers

Preferred name: 4-Butylbenzaldehyde
IUPAC: 4-butylbenzaldehyde
English name: 4-n-Butylbenzaldehyde
Molecular formula: C11H14O
Molecular weight: 162.23

Names & synonyms

4-Butylbenzaldehyde1200-14-2Benzaldehyde, 4-butyl-p-ButylbenzaldehydeSX6J8M5Z5HEINECS 214-851-2BENZALDEHYDE, P-BUTYL-DTXSID0061616ARIREUPIXAKDAY-UHFFFAOYSA-RefChem:520630DTXCID0033544214-851-2

Show more names

butylbenzaldehydeSKL0904-butyl-benzaldehyd4-Butylbenzaldehyde,99%4-Butylbenzaldehyde >(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid methyl ester

InChI=1/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H34-N-BUTYLBENZALDEHYDEMFCD00040751p-n-Butylbenzaldehyde4-butylbenzaldehyd4-butyl-benzaldehydep-butyl-benzaldehyde, hUNII-SX6J8M5Z5H

Database identifiers

CAS: 1200-14-2
PubChem CID: 70988
DTXSID: DTXSID0061616
ChEMBL: CHEMBL242748
UNII: SX6J8M5Z5H
EC Number: 214-851-2
Nikkaji: J150.371E

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 123

Physicochemical properties

Melting point: -43 °C · -43°C
Boiling point: 250 · 250-263 °C(lit.)
Density: 0.968 g/mL · 0.968 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.522(lit.)
Flash point: 96 · 96-98°C/5mm
storage temp.: 2 · 2-8°C, stored under nitrogen
form: clear liquid
color: Colorless to Yellow
Sensitive: Air Sensitive
BRN: 2208267 · 2208267
InChI: 1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3
InChIKey: ARIREUPIXAKDAY-UHFFFAOYSA-N
SMILES: CCCCc1ccc(C=O)cc1
CAS DataBase Reference: 1200 · 1200-14-2(CAS DataBase Reference)
FDA UNII: 6 J8M5Z5H · SX6J8M5Z5H
EPA Substance Registry System: 4 · Benzaldehyde, 4-butyl- (1200-14-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2912290090 · 2912290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 2912290090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338