5-ノルボルネン-2,2-ジメタノール

4,4-Di(hydroxymethyl)bicyclo(2.2.1)heptene

HCID 110917

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 6707-12-6
標準SMILES: OCC1(CO)CC2C=CC1C2
InChIKey: DSHXMENPUICESR-UHFFFAOYSA-N
分子式: C9H14O2
平均分子量: 154.21 g/mol
単同位体質量: 154.09937969

名称と識別子

優先名称: 4,4-Di(hydroxymethyl)bicyclo(2.2.1)heptene
IUPAC: [2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
現地名: 5-ノルボルネン-2,2-ジメタノール
英語名: 5-Norbornene-2,2-dimethanol
分子式: C9H14O2
分子量: 154.21

名称と別名

Bicyclo[2.2.1]hept-5-ene-2,2-dimethanolBicyclo(2.2.1)hept-5-ene-2,2-dimethanol4,4-Di(hydroxymethyl)bicyclo(2.2.1)hepteneDTXSID308843304,4-Di(hydroxymethyl)bicyclo[2.2.1]hepteneRefChem:507206DTXCID801021368624-593-65-Norbornene-2,2-dimethanol6707-12-6Bicyclo[2.2.1]hept-5-ene-2,2-diyldimethanolMFCD00167595

名称をさらに表示

5-ノルボルネン-2,2-ジメタノールノルボルナ-5-エン-2,2-ジメタノールビシクロ[2.2.1]ヘプタ-5-エン-2,2-ビスメタノールビシクロ[2.2.1]ヘプタ-5-エン-2,2-ジメタノール2,2-ビス(ヒドロキシメチル)-5-ノルボルネンNorborna-5-ene-2,2-dimethanol5-Norbornene-2,2-dimethanol>5-NORBORNENE-2,2-DIMETHANOL 95+%Bicyclo[2.2.1]hepta-5-ene-2,2-bismethanol(6-methylol-6-bicyclo[2.2.1]hept-2-enyl)methanol5-(Hydroxymethyl)-5-bicyclo[2.2.1]hept-2-enyl]methanol

[2-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol[2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol2,2-Bis(hydroxymethyl)-5-norborneneN06365-Norbornene-2.2-dimethanolSCHEMBL4661902,2-bishydroxymethyl-5-norbornene2,2-di-hydroxymethyl-norborn-5-ene

データベース識別子

CAS: 6707-12-6
PubChem CID: 110917
DTXSID: DTXSID30884330
EC Number: 624-593-6
Nikkaji: J421.829I

物性

構造計算による物性

XLogP: 0.4
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: 2
重原子数: 11
形式電荷: 0
複雑度: 182

物理化学的性質

融点: 111 · 111-113 °C (lit.)
沸点: 252.9 · 252.9±15.0 °C(Predicted)
比重(密度): 1.15 · 1.150±0.06 g/cm3(Predicted)
溶解性: very faint turbidity in Methanol
外見: powder to crystal
酸解離定数(Pka): 14.62 · 14.62±0.10(Predicted)
色: White to Light yellow
InChI: 1S/C9H14O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h1-2,7-8,10-11H,3-6H2/t7-,8+/m0/s1
InChIKey: DSHXMENPUICESR-JGVFFNPUSA-N
SMILES: OCC1(CO)C[C@@H]2C[C@H]1C=C2
EPAの化学物質情報: 2.2 · Bicyclo[2.2.1]hept-5-ene-2,2-dimethanol (6707-12-6)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.