Basic information
- CAS
41031-50-9- Standard SMILES
Cc1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1- InChIKey
XHLJIHBDAJFXBE-UHFFFAOYSA-N- Molecular formula
- C17H22O
- Average molar mass
- 242.36 g/mol
- Monoisotopic mass
- 242.16706532
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-(1-Adamantyl)-4-methylphenol
- IUPAC
- 2-(1-adamantyl)-4-methylphenol
- English name
- 2-(1-Adamantyl)-4-methylphenol
- Molecular formula
- C17H22O
- Molecular weight
- 242.36
Names & synonyms
2-(1-Adamantyl)-4-methylphenol41031-50-9DTXSID70347111AdMP cpdRefChem:83804DTXCID60298183624-181-62-(adamantan-1-yl)-4-methylphenol2-(1-adamantyl)-4-methyl-phenolMFCD00168147phenol, 4-methyl-2-tricyclo[3.3.1.1~3,7~]dec-1-yl-Oprea1_536062
Show more names
2-(1-Adamantyl)-p-cresol2-(AdaMantyl)-4-Methylphenol2-(1-Adamantyl)-4-methylphenol 99%
SCHEMBL3961212-Adamantan-1-yl-4-methyl-phenolALBB-013766AKOS005174040AKOS0407669862-(1-Adamantyl)-4-methylphenol, 99%AS-61590DB-030694
Database identifiers
- CAS
41031-50-9- PubChem CID
- 617992
- DTXSID
DTXSID70347111- EC Number
- 624-181-6
- Nikkaji
- J1.803.298H
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 128 · 128-130 °C(lit.)
- Boiling point
- 359.9 · 359.9±21.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3 (20 ºC 760 Torr)
- form
- Powder
- pka
- 10.43 · 10.43±0.43(Predicted)
- color
- White
- Water Solubility
- Sparingly Soluble in water (7.8E-3 g/L) (25°C).
- InChI
- 1S/C17H22O/c1-11-2-3-16(18)15(4-11)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3/t12-,13+,14-,17-
- InChIKey
- XHLJIHBDAJFXBE-ZZNDEYBLSA-N
- SMILES
- Cc1ccc(O)c(c1)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2907290090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-(1-Adamantyl)-4-methylphenol, is used as a pharmaceutical intermediate.
Uses2-(1-Adamantyl)-4-methylphenol is a suitable starting reagent used in the synthesis of 2-(1-adamantyl)-4-methylthiophenol. It may also be used in the synthesis of 3-(1-adamantyl)-2-hydroxy-5-methylbenzaldehyde by reacting with urotropin. It may be used in the synthesis of adamantyl-substituted chromium(III) complex, a catalyst for enantioselective hetero-Diels-Alder reactions.
General Description2-(1-Adamantyl)-4-methylphenol is a 2-adamantylphenol derivative. It has been synthesized by the adamantylation of p-cresol with 1-adamantanol. The structure has been confirmed by 1H and 13C NMR.
Upstream & downstream products
Downstream products
Suppliers19 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
重庆茂环科技有限公司13996103726 · [email protected]
Syntechem Co.,Ltd[email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
1 records
Compound notes
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