CAS 33893-85-5 Rac-(1s,4s)-4-(hydroxymethyl)cyclohexanol (HCID 12892866)

部分構造検索類似構造を探す

基本情報

CAS: 33893-85-5
標準SMILES: OCC1CCC(O)CC1
InChIKey: VGRZISGVNOKTQU-LJGSYFOKSA-N
分子式: C7H14O2
平均分子量: 130.18 g/mol

概要

See also: Rac-(1r,4r)-4-(hydroxymethyl)cyclohexan-1-ol (annotation moved to).

名称と識別子

優先名称: Rac-(1s,4s)-4-(hydroxymethyl)cyclohexanol
IUPAC: 4-(hydroxymethyl)cyclohexan-1-ol
現地名: trans-4-(ヒドロキシメチル)シクロヘキサノール
英語名: trans-4-(Hydroxymethyl)cyclohexanol
分子式: C7H14O2
分子量: 130.19

名称と別名

rac-(1S,4S)-4-(Hydroxymethyl)cyclohexanolRefChem:873408833-814-7trans-4-(Hydroxymethyl)cyclohexanol4-(Hydroxymethyl)cyclohexanol33893-85-53685-27-63685-24-3cis-4-(Hydroxymethyl)cyclohexanol4-(hydroxymethyl)cyclohexan-1-olcis-4-Hydroxycyclohexanemethanol(1s,4s)-4-(hydroxymethyl)cyclohexan-1-ol

名称をさらに表示

trans-4-(ヒドロキシメチル)シクロヘキサノール(1r,4r)-4-(ヒドロキシメチル)シクロヘキサン-1-オール(1α)-4β-(ヒドロキシメチル)シクロヘキサノールtrans-4-Hydroxycyclohexanemethanoltrans-4-(Hydroxymethy)cyclohexanol(1r,4r)-4-(hydroxymethyl)cyclohexanoltrans-4-(Hydroxymethyl)cyclohexan-1-oltrans-4-(Hydroxymethyl)cyclohexanol>Cyclohexanemethanol, 4-hydroxy-, trans-TRANS-4-(HYDROXYMETHYL)CYCLOHEXANOL,98.0%(GC)

4-Hydroxymethyl-cyclohexanolMFCD09866843MFCD110362484-hydroxymethylcyclohexanol(1R,4R)-4-(HYDROXYMETHYL)CYCLOHEXAN-1-OLMFCD098668464- pound hydroxymethyl pound(c)cyclohexanolCIS-4-(HYDROXYMETHYL)CYCLOHEXAN-1-OL

物性

構造計算による物性

XLogP: 0.6
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 75

物理化学的性質

融点: 104 °C · 104 °C
沸点: 262 · 262.0±8.0 °C(Predicted)
比重(密度): 1.066 · 1.066±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 15.05 · 15.05±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H14O2/c8-5-6-1-3-7(9)4-2-6/h6-9H,1-5H2/t6-,7-
InChIKey: VGRZISGVNOKTQU-LJGSYFOKSA-N
SMILES: [C@@H]1(CO)CC[C@@H](O)CC1

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2906190090

化学と産業

応用分野 · 1 件

使用Trans-4-(Hydroxymethyl)cyclohexanol can be used to synthesize certain fragrance compounds, imparting a distinct aroma. It can also serve as an intermediate in the synthesis of certain cosmetic ingredients, including moisturizers and antioxidants.