(+)-8-Phenylmenthol

HCID 577105CAS 57707-91-2

基本情報

標準SMILES: CC1CCC(C(C)(C)c2ccccc2)C(O)C1
InChIKey: WTQIZFCJMGWUGZ-QEJZJMRPSA-N
分子式: C16H24O
平均分子量: 232.36 g/mol

名称と識別子

優先名称: (+)-8-Phenylmenthol
IUPAC: 5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
英語名: (+)-8-PHENYLMENTHOL
分子式: C16H24O
分子量: 232.36

名称と別名

(+)-8-Phenylmenthol57707-91-2RefChem:390563634-672-78-phenylmenthol5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-olSCHEMBL927770SCHEMBL4395925AKOS009157095DB-054786DB-0723615-methyl-2-(1-methyl-1-phenyl-ethyl)cyclohexanol

名称をさらに表示

5-Methyl-2-(2-phenylpropan-2-yl)cyclohexanolCyclohexanol, 5-methyl-2-(1-methyl-1-phenylethyl)-, (1S,2R,5S)-

5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexanol #Cyclohexanol, 5-methyl-2-(1-methyl-1-phenylethyl)-134256-18-1

データベース識別子

CAS: 57707-91-2
PubChem CID: 577105
EC Number: 634-672-7
Nikkaji: J1.198.626I

物性

構造計算による物性

XLogP: 4.5
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 240

物理化学的性質

沸点: 82 · 82-83 °C(Press: 0.01 Torr)
比重(密度): 0.999 g/mL · 0.999 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.531
貯蔵温度: 2 · 2-8°C
外見: liquid
酸解離定数(Pka): 15.214 · 15.214±0.60(predicted)
BRN: 5265529 · 5265529
InChI: 1S/C16H24O/c1-12-9-10-14(15(17)11-12)16(2,3)13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3/t12-,14-,15-/m0/s1
InChIKey: WTQIZFCJMGWUGZ-QEJZJMRPSA-N
SMILES: C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)c2ccccc2

安全と法規制

GHS分類

GHS Classification · 4 件

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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 3-8-10
wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
ストレージクラス: 12 - Non Combustible Liquids

化学と産業

調製方法 · 1 件

純化方法Dissolve the menthol in toluene, dry (Na2SO4), evaporate and chromatograph it on a silica gel column and eluting with 5% Et2O in pet ether to give an oil with the desired rotation. IR has max 3420cm-1 (OH) with consistent 1H NMR [Corey & Ensley J Org Chem 43 1610 1978, Whitesell et al. Tetrahedron 42 2993 1986, Bednarski & Danishefsky J Am Chem Soc 108 7060 1986].