2-(1-Methylbutyl)phenol
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Basic information
- CAS
26401-74-1- Standard SMILES
CCCC(C)c1ccccc1O- InChIKey
ROMXEVFSCNLHAB-UHFFFAOYSA-N- Molecular formula
- C11H16O
- Average molar mass
- 164.24 g/mol
- Monoisotopic mass
- 164.12011513
Names & identifiers
- Preferred name
- 2-(1-Methylbutyl)phenol
- IUPAC
- 2-pentan-2-ylphenol
- English name
- 2-SEC-PENTYL-PHENOL
- Molecular formula
- C11H16O
- Molecular weight
- 164.25
Names & synonyms
2-(1-Methylbutyl)phenol87-26-3o-sec-AmylphenolPhenol, 2-sec-pentyl-2-sec-AmylphenolPhenol, 2-(1-methylbutyl)-Phenol, o-sec-amyl-DTXSID8041452Phenol, o-(sec-pentyl)-1C56OTB30JEINECS 201-736-7NSC-163987
Show more names
2-SEC-PENTYL-PHENOLORTHO-SEC-AMYLPHENOLPhenol, o-sec-amyl- (6ci)
DTXCID6021452NSC 163987RefChem:451133Phenol, o-sec-amyl-(6CI)201-736-72-(pentan-2-yl)phenol2-pentan-2-ylphenol26401-74-1
Database identifiers
- CAS
26401-74-1、87-26-3- PubChem CID
- 99016
- DTXSID
DTXSID8041452- ChEMBL
CHEMBL284438- UNII
- 1C56OTB30J
- EC Number
- 201-736-7
- Nikkaji
- J192.645D
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
Collision Cross Section138.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8041452]
Physicochemical properties
- Melting point
- 49.82 °C · 49.82°C (estimate)
- Boiling point
- 248.86 °C · 248.86°C (estimate)
- Density
- 0.959 · 0.9590 (estimate)
- refractive index
- 1.5115 · 1.5115 (estimate)
- Flash point
- 200 °F · 200°F
- color
- Clear, straw-colored liquid
- CAS DataBase Reference
- 26401 · 26401-74-1
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · Phenol, 2-sec-pentyl- (26401-74-1)
- TSCA
- TSCA listed
- Toxicity
- 50 ivn-mus: · LD50 ivn-mus: 100 mg/kg JMCMAR 23,1350,80
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- tsca
- TSCA listed
- Toxicity
- LD50 ivn-mus: 100 mg/kg JMCMAR 23,1350,80
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 2-sec-pentyl-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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