Benzenepropanol, 4-(1,1-dimethylethyl)-beta-methyl-

HCID 92013

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Basic information

CAS: 56107-04-1
Standard SMILES: CC(CO)Cc1ccc(C(C)(C)C)cc1
InChIKey: SJMDLCVBSNYMMJ-UHFFFAOYSA-N
Molecular formula: C14H22O
Average molar mass: 206.32 g/mol
Monoisotopic mass: 206.16706532

Names & identifiers

Preferred name: Benzenepropanol, 4-(1,1-dimethylethyl)-beta-methyl-
IUPAC: 3-(4-tert-butylphenyl)-2-methylpropan-1-ol
English name: 3-(p-tert-butylphenyl)-2-methylpropanol
Molecular formula: C14H22O
Molecular weight: 206.32

Names & synonyms

3-(p-tert-Butylphenyl)-2-methylpropanolBenzenepropanol, 4-(1,1-dimethylethyl)-beta-methyl-3-(4-tert-Butylphenyl)-2-methylpropyl alcoholBenzenepropanol, 4-(1,1-dimethylethyl)-.beta.-methyl-EINECS 259-996-2DTXSID30866535EC 259-996-2NSC 20782RefChem:563657DTXCID70814813259-996-256107-04-1

Show more names

4-(1,1-Dimethylethyl)-β-methylbenzene-1-propanol4-(1,1-dimethylethyl)-.beta.-methyl-Benzenepropanol

3-(4-tert-butylphenyl)-2-methylpropan-1-ol3-(4-(tert-butyl)phenyl)-2-methylpropan-1-olMFCD00458910NSC207823-(4-tert-Butyl-phenyl)-2-methyl-propan-1-ol3-[4-(tert-butyl)phenyl]-2-methylpropan-1-ol3-(4-tert-Butylphenyl)-2-methyl-propan-1-olSCHEMBL444104

Database identifiers

CAS: 56107-04-1
PubChem CID: 92013
DTXSID: DTXSID30866535
EC Number: 259-996-2
Nikkaji: J296.570D

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 172

Experimental & physicochemical properties

FragrancesFragrance Ingredient (3-(p-tert-Butylphenyl)-2-methylpropanol) -> IFRA transparency List

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Boiling point: 302.4 · 302.4±11.0 °C(Predicted)
Density: 0.938 · 0.938±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 14.96 · 14.96±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
Cosmetics Ingredients Functions: PERFUMING
LogP: 3.837 · 3.837 (est)
EPA Substance Registry System: 4 · Benzenepropanol, 4-(1,1-dimethylethyl)-.beta.-methyl- (56107-04-1)
Symbol(GHS): 9 · GHS09
Hazard statements: 361 · H361-H302-H319-H411-H317-H412
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P201-P202-P281-P308+P313-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501-P273-P501
TSCA: TSCA listed
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 28.1% (65 of 231) of reports.

Warning

H302 (26.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 231 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzenepropanol, 4-(1,1-dimethylethyl)-.beta.-methyl-

Status: No longer Valid Update: 31-07-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/1600

Other Safety InformationIMAP assessments - Benzenepropanol, 4-(1,1-dimethylethyl)-.beta.-methyl-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (26.8%)

Safety data

tsca: TSCA listed
Symbol(GHS): GHS09
Hazard statements: H361-H302-H319-H411-H317-H412
REACH Registrations: Inactive
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P201-P202-P281-P308+P313-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501-P273-P501