2,6-Dimethyl-2-heptanol (HCID 83268)

名称と識別子

優先名称: 2,6-Dimethyl-2-heptanol
IUPAC: 2,6-dimethylheptan-2-ol
現地名: 2,4-ジメチル-2-ヘプタノール
英語名: 2,6-Dimethyl-2-heptanol
分子式: C9H20O
分子量: 144.25

名称と別名

2,6-Dimethyl-2-heptanol2,6-Dimethylheptan-2-ol13254-34-72-Heptanol, 2,6-dimethyl-DimetolFreesiolLolitolDTXSID6041424DTXCID4021424991142090ZRefChem:83282236-244-1

名称をさらに表示

2,4-ジメチル-2-ヘプタノール2,6-ジメチル-2-ヘプタノール2，6-ジメチルヘプタン-2-オール2,6-ジメチル-2-ヘプタノール, 99%2,6-Dimetolfreesia heptanolDIMETOL (code:4609001)2,6-dimethyl-2-heptano2,6-dimethylheptan-1-ol

MFCD00072198EINECS 236-244-1BRN 1733525UNII-991142090ZSCHEMBL818852-01-00-00457 (Beilstein Handbook Reference)2,6-Dimethyl-2-heptanol #2,6-Dimethyl n-heptan-2-ol

データベース識別子

CAS: 13254-34-7
PubChem CID: 83268
DTXSID: DTXSID6041424
ChEMBL: CHEMBL3187118
UNII: 991142090Z
EC Number: 236-244-1
Nikkaji: J1.972.958C

物性

構造計算による物性

XLogP: 2.7
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: 4
重原子数: 10
形式電荷: 0
複雑度: 84

実験および物理化学的性質

Physical DescriptionLiquid; CBI

Kovats Retention Index1023

物理化学的性質

融点: -10 °C · -10 °C
沸点: 180 °C · 180 °C
比重(密度): 0.81 · 0.81
蒸気圧: 18.5 Pa · 18.5Pa at 20℃
屈折率: 1.425 · 1.425-1.427
闪点: 63 °C · 63 °C
貯蔵温度: 2 · Storage temp. 2-8°C
外見: solid
酸解離定数(Pka): 15.34 · 15.34±0.29(Predicted)
臭い (Odor): 100 %で。フレッシュ · 100.00%で。フレッシュジヒドロリナロールフローラルウッディシトラスハーブ
においのタイプ: ハーブ
水溶解度: わずかに溶ける
Henry's Law Constant: 5.9 · 5.9×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
化粧品成分の機能: 香料
InChI: 1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3
InChIKey: HGDVHRITTGWMJK-UHFFFAOYSA-N
SMILES: CC(C)CCCC(C)(C)O
LogP: 3 · 3
CAS データベース: 13254 · 13254-34-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Heptanol, 2,6-dimethyl-(13254-34-7)
EPAの化学物質情報: 2 · 2-Heptanol, 2,6-dimethyl- (13254-34-7)

化学的性質 · 1 件

化学的特性2,6-Dimethyl-2-heptanol has not yet been found in nature, is a colorless liquid with a delicate, floral odor reminiscent of freesias. It is synthesized from 6-methyl-5-hepten-2-one and methylmagnesium chloride by a Grignard reaction, followed by hydrogenation, and is used in floral perfume compositions.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.2% (4 of 1853) of reports.

Warning

H315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (99.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1853 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 4 of 1853 reports by companies.；There are 5 notifications provided by 1849 of 1853 reports by companies with hazard statement code(s).；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.

危険有害性情報

Regulatory Information · 5 件

Chemical: 2-Heptanol, 2,6-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Heptanol, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Heptanol, 2,6-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19403

2,6-Dimethylheptan-2-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)；Eye Irrit. 2 (99.8%)

法規制情報

Regulatory Information · 5 件

Chemical: 2-Heptanol, 2,6-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Heptanol, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Heptanol, 2,6-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19403

2,6-Dimethylheptan-2-ol: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: WGK 1
tsca: TSCA listed
risk_code: 41
safety_code: 24/25-39-26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

U.S. Production2023: 7,000,000 - <8,500,000 lb；2022: 8,500,000 - <10,000,000 lb；2021: 8,500,000 - <10,000,000 lb；2020: 8,500,000 - <10,000,000 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 39 consumer products that contain 2,6-Dimethylheptanol in the following categories is provided:；• Auto Products；• Commercial / Institutional；• Inside the Home

Use ClassificationFragrance Ingredients

General Manufacturing Information · 2 件

Soap, Cleaning Compound, and Toilet Preparation Manufacturing；All Other Chemical Product and Preparation Manufacturing

2-Heptanol, 2,6-dimethyl-: ACTIVE

応用分野

使用2,6-Dimethyl-2-heptanol is used in preparation and analytical study of perfumes . It is also used in preparation of 3''-ketoglycoside compounds with insect repellent effect.

調製方法

2,6- Dimethyl-2-heptanol is prepared from the reaction of methyl heptenone and methyl magnesium halide, followed by hydrogenation.

上流・下流製品情報

上流原料

2-メチル-2-ヘプテン-6-オン

下流製品

2-Chloro-2,6-dimethylheptane

サプライヤー50 社

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

2,4-ジメチル-2-ヘプタノール

基本情報