3-(3-tert-Butylphenyl)-2-methylpropanal
Basic information
- CAS
62518-65-4- Standard SMILES
CC(C=O)Cc1cccc(C(C)(C)C)c1- InChIKey
GLZRHVTZLDNUQP-UHFFFAOYSA-N- Molecular formula
- C14H20O
- Average molar mass
- 204.31 g/mol
- Monoisotopic mass
- 204.15141526
Names & identifiers
- Preferred name
- 3-(3-tert-Butylphenyl)-2-methylpropanal
- IUPAC
- 3-(3-tert-butylphenyl)-2-methylpropanal
- English name
- 3-(m-tert-butylphenyl)-2-methylpropionaldehyde
- Molecular formula
- C14H20O
- Molecular weight
- 204.31
Names & synonyms
3-(3-tert-Butylphenyl)-2-methylpropanal62518-65-43-(m-tert-Butylphenyl)-2-methylpropionaldehydeUGB2D7505HBenzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-EINECS 263-580-6Benzenepropanal, 3-(1,1-dimethylethyl)-alpha-methyl-DTXSID8052304EC 263-580-63-(1,1-DIMETHYLETHYL)-.ALPHA.-METHYLBENZENEPROPANALRefChem:492216DTXCID5030876
Show more names
Mefloral3-tert-Butyl-α-methylbenzenepropanalmeta-tert-butyl phenyl isobutyraldehydetert-butyl-alpha-methylhydrocinnamic aldehyde3-tert-Butyl-ALPHA-methyldihydrocinnamaldehydeBenzenepropanal, 3-(1,1-dimethylethyl)-α-methyl-3-(1,1-dimethylethyl)- alpha-methyl-benzenepropana3-(1,1-dimethylethyl)-.alpha.-methyl-Benzenepropanal
3(3tertButylphenyl)2methylpropanalBenzenepropanal, 3(1,1dimethylethyl)alphamethyl3-(1,1-DIMETHYLETHYL)-ALPHA-METHYLBENZENEPROPANAL263-580-6UNII-UGB2D7505HSCHEMBL779665SCHEMBL30600480DB-365655
Database identifiers
- CAS
62518-65-4- PubChem CID
- 112494
- DTXSID
DTXSID8052304- UNII
- UGB2D7505H
- EC Number
- 263-580-6
- Nikkaji
- J307.062J
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 202
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aldehydes
FragrancesFragrance substance (3-(m-tert-Butylphenyl)-2-methylpropionaldehyde (m-BMHCA)) -> IFRA amendment 49
Physical DescriptionLiquid; [ECHA REACH Registrations]
Physicochemical properties
- Boiling point
- 270.2 · 270.2±9.0 °C(Predicted)
- Density
- 0.93 · 0.930±0.06 g/cm3(Predicted)
- vapor pressure
- 0.43 Pa · 0.43Pa at 20℃
- Henry's Law Constant
- 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 0.424 · 0.424 (est)
- FDA UNII
- 2 D7505H · UGB2D7505H
- EPA Substance Registry System
- 3 · Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl- (62518-65-4)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 360 · H360
- TSCA
- TSCA listed
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (36%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 278 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-
Status: Active Update: 26-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10357
Other Safety InformationIMAP assessments - Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-: Environment tier I assessment
Hazards SummaryPossible fetal toxicant; [ECHA REACH Registrations]
Hazard Classes and CategoriesAcute Tox. 4 (36%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H360
- REACH Registrations
- Inactive
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate; [ECHA REACH Registrations]
IFRA Fragrance Standards
3-(m-tert-Butylphenyl)-2-methylpropionaldehyde (m-BMHCA)
Benzenepropanal, 3-(1,1-dimethylethyl)-α-methyl-; 3-(3-tert-Butylphenyl)-2-methylpropanal; m-BMHCA
IFRA_STD_013.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
General Manufacturing InformationBenzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0086 [Products applied to the lips]
0.094 [Products applied to the axillae]
0.21 [Products applied to the face/body using fingertips]
1.8 [Products related to fine fragrances]
0.45 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.28 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…