4-tert-Butylbenzaldehyde

HCID 70324
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Basic information

CAS
939-97-9
Standard SMILES
CC(C)(C)c1ccc(C=O)cc1
InChIKey
OTXINXDGSUFPNU-UHFFFAOYSA-N
Molecular formula
C11H14O
Average molar mass
162.23 g/mol
Monoisotopic mass
162.10446507

Names & identifiers

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

Names & synonyms

4-tert-Butylbenzaldehyde939-97-9Benzaldehyde, 4-(1,1-dimethylethyl)-p-tert-Butylbenzaldehydep-t-Butylbenzaldehyde4-t-butyl benzaldehydeBenzaldehyde, p-tert-butyl-DTXSID6027343QXF0QY85034-(1,1-dimethylethyl)benzaldehydeEINECS 213-367-9para-tert-butylbenzaldehyde
Show more names
AKOS BBS-00003171TIMTEC-BB SBB0085644-tert-Butylbenzaldetert-ButylbenzaldehydLABOTEST-BB LT00689343p-tert.ButylbenzaldehydP-TERT-BUTYL BENZALDEHYDE
AI3-37199DTXCID707343EC 213-367-9RefChem:5268584-T-BUTYL BENZALDEHYDE [INCI]213-367-9InChI=1/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H4-(tert-Butyl)benzaldehyde

Database identifiers

CAS
939-97-9
PubChem CID
70324
DTXSID
DTXSID6027343
ChEMBL
CHEMBL242962
ChEBI
CHEBI:232598
UNII
QXF0QY8503
EC Number
213-367-9
Nikkaji
J298.539J

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
12

Physicochemical properties

Melting point
245 · 245-246 °C
Boiling point
130 °C25 · 130 °C25 mm Hg(lit.)
Density
0.97 g/mL · 0.97 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.53(lit.)
Flash point
214 °F · 214 °F
storage temp.
2 · Keep in dark place,Inert atmosphere,2-8°C

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (68.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (30.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (71.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H334 (24.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H361 (68.2%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H400 (98.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (30.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 154 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: Benzaldehyde, 4-(1,1-dimethylethyl)-

Status: Active Update: 16-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10941；Status: Active Update: 14-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7170

Hazard Classes and CategoriesAcute Tox. 3 (68.8%)；Acute Tox. 4 (30.5%)；Skin Sens. 1 (71.4%)；Resp. Sens. 1 (24.7%)；Repr. 2 (68.2%)；Aquatic Acute 1 (98.7%)；Aquatic Chronic 1 (30.5%)

Regulatory information

Regulatory Information · 2 items

Chemical: Benzaldehyde, 4-(1,1-dimethylethyl)-

Status: Active Update: 16-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10941；Status: Active Update: 14-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7170

Safety data

F
8-9-23
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
2
tsca
TSCA listed
ridadr
UN 3082 9/PG 3
hs_code
29122990

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 4-(1,1-dimethylethyl)-: ACTIVE
Applications · 3 items

UsesUsed for preparing isoxazolyl penicillin derivatives. 4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes. It is also an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds.

Uses4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes.

General Description4-tert-Butylbenzaldehyde is an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds. It is reported to be formed during the partial oxidation of 4-tert-butyltoluene by hydrogen peroxide in glacial acetic acid, catalyzed by bromide ions in combination with cobalt(II) acetate or cerium(III) acetate. Schiff base reaction between 4-tert-butylaniline and 4-tert-butylbenzaldehyde in ethanol has been carried out on-chip in the matrix assisted laser desorption ionization (MALDI) chamber, the formed imine was detected in real time.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

Related reactions

187 records
New reaction record

Compound notes

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