2,6-ジメチル-4-ヘプタノール

2,6-Dimethyl-4-heptanol

HCID 7957

基本情報

CAS: 108-82-7
標準SMILES: CC(C)CC(O)CC(C)C
InChIKey: HXQPUEQDBSPXTE-UHFFFAOYSA-N
分子式: C9H20O
平均分子量: 144.25 g/mol
単同位体質量: 144.15141526

概要

Diisobutylcarbinol appears as a colorless liquid. Flash point 162 °F. Less dense than water and insoluble in water. Vapors heavier than air.

名称と識別子

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

名称と別名

2,6-Dimethylheptan-4-ol108-82-72,6-Dimethyl-4-heptanolDiisobutylcarbinolDIISOBUTYL CARBINOL4-Heptanol, 2,6-dimethyl-FEMA No. 31404-Hydroxy-2,6-dimethyl heptaneNonyl alcohol, secondaryDTXSID8026802X5ATE41R0FDTXCID006802

名称をさらに表示

2,6-ジメチル-4-ヘプタノールイソノニルアルコールジイソブチルカルビノール2,6-ジメチルヘプタン-4-オールイソノナノールジイソブチルカルビノ-ル2,6‐ジメチルヘプタン‐4‐オール2, 6- DIMETHYL- 4- HEPTANOL(ジイソブチルカルビノール)FEMA 3140Dimethylheptanolsec-nonylalcohol2,6-dimethylheptan-Diisobutylcarbinol,90%2,6-dimethyl-4-heptano

NSC-62683RefChem:83294203-619-6sec-Nonyl alcohol2,6-Dimethyl heptanol-42,6-Dimethylheptanol-4MFCD000089442, 6-Dimethyl-4-heptanol

データベース識別子

CAS: 108-82-7
PubChem CID: 7957
DTXSID: DTXSID8026802
ChEMBL: CHEMBL3187831
ChEBI: CHEBI:178389
UNII: X5ATE41R0F
EC Number: 203-619-6
Nikkaji: J58.121F

物性

構造計算による物性

XLogP: 3
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: 66.8

実験および物理化学的性質

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (2,6-Dimethyl-4-heptanol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density · 4 件

0.812 at 68 °F (USCG, 1999) - Less dense than water; will float

0.809 @ 21 °C/4 °C

DENSITY OF SATURATED AIR: 1.001; PERCENT IN SATURATED AIR: 0.027

0.809-0.815 (20 °C)

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: -65.15 °C · -65.15°C
沸点: 178 °C · 178 °C(lit.)
比重(密度): 0.809 g/mL · 0.809 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.423(lit.)
FEMA: 3140 · 3140 | 2,6-DIMETHYL-4-HEPTANOL
闪点: 158 °F · 158 °F
酸解離定数(Pka): 15.31 · 15.31±0.20(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 特性。
においのタイプ: エーテル的な
水溶解度: 不溶性
JECFA Number: 303 · 303
Henry's Law Constant: 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
化粧品成分の機能: 香料
InChI: 1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
InChIKey: HXQPUEQDBSPXTE-UHFFFAOYSA-N
SMILES: CC(C)CC(O)CC(C)C
LogP: 3.08 · 3.08
CAS データベース: 108 · 108-82-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Heptanol, 2,6-dimethyl-(108-82-7)
EPAの化学物質情報: 4 · 4-Heptanol, 2,6-dimethyl- (108-82-7)

化学的性質

化学的特性clear liquid

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 86.4% (1591 of 1841) of all reports.

Warning

H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1841 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information · 3 件

Chemical: 4-Heptanol, 2,6-dimethyl-

4-Heptanol, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4-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)

4-Heptanol, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 4-Heptanol, 2,6-dimethyl-: Human health tier I assessment

DOT LabelFlammable Liquid Poison

Fire HazardsExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Health HazardsNone expected (USCG, 1999)

Hazards SummaryAn eye irritant; [HSDB] Effects in animal experiments include general anesthesia; Causes changes to liver after administration to rabbits by skin absorption; [RTECS] May cause irritation; [MSDSonline]

安全と保護具

Fire FightingExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

First AidSKIN AND EYES: Flush with water (USCG, 1999)

Nonfire Spill ResponseExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Personal Protective Equipment (PPE)Air-supplied mask for prolonged exposure; plastic gloves; goggles. (USCG, 1999)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

Human Toxicity Excerpts · 2 件

...VAPOR FORM...CAUSE EYE IRRITATION IN HUMAN BEINGS @ CONCN OF 5 PPM IN AIR.

LOW TOXICITY.

Non-Human Toxicity Excerpts...APPLICATION OF A DROP TO RABBIT EYES, CAUSES ONLY SLIGHT TRANSIENT INJURY, GRADED 2 ON SCALE OF 10 @ 24 HR.../TEST PAYS PARTICULAR ATTENTION TO CORNEA; MOST SEVERE INJURIES RATED 10/.

安全データ

wgk: 2
tsca: TSCA listed
rtecs: MJ3325000
ridadr: NA 1993 / PGIII
毒性: mouse,LD50,oral,3530mg/kg (3530mg/kg),Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961.
hs_code: 2905190098
risk_code: 36/37/38
化審法: (2)-217
消防法: 危-4-3-III
safety_code: 26-36/37/39-24/25
ストレージクラス: 10 - Combustible liquids
有毒物質データの: 108-82-7(Hazardous Substances Data)

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Uses · 5 件

Used as solvent for coating compositions of urea or melamine resins and to make lubricant additives and plasticizers; Also used in surface-active agents, rubber chemicals, flotation agents, antifoam agents, and flavors; [HSDB]

AS SOLVENT FOR COATING COMPOSITIONS OF UREA OR MELAMINE RESINS & FOR PREPN OF LUBRICANT ADDITIVES & PLASTICIZERS

SURFACE-ACTIVE AGENTS; LUBRICANT ADDITIVES, RUBBER CHEMICALS, FLOTATION AGENTS, ANTIFOAM AGENT

FLAVORING INGREDIENT

REACTION MEDIUM FOR HYDROGEN PEROXIDE PRODUCTION; DEFOAMER

U.S. Exports · 2 件

(1977) No Data

(1979) No Data

U.S. Imports · 2 件

(1977) No Data

(1979) No Data

U.S. Production · 3 件

2023: 4,000,000 - <5,500,000 lb

(1977) NOT PRODUCED COMMERCIALLY IN US

(1979) NOT PRODUCED COMMERCIALLY IN US

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesSolvent

応用分野 · 4 件

用途メラミン樹脂、尿素のコーティング組成物の溶剤、界面活性剤、可塑剤、潤滑油添加剤の調製; 潤滑油添加剤, ゴム薬品, 浮選剤, 消泡剤、香料の成分

天然物の起源Reported found in cognac, white wine and red wine.

使用Diisobutylcarbinol is used as a fragrance ingredient.

一般的な説明A colorless liquid. Flash point 162°F. Less dense than water and insoluble in water. Vapors heavier than air.

調製方法

製造方法By catalytic hydrogenation of diisobutyl ketone

上流・下流製品情報

上流原料

2,6-ジメチル-4-ヘプタノン

下流製品

2,6-ジメチル-3-ヘプテン

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 108-82-7
標準SMILES: CC(C)CC(O)CC(C)C
InChIKey: HXQPUEQDBSPXTE-UHFFFAOYSA-N
分子式: C9H20O
平均分子量: 144.25 g/mol
単同位体質量: 144.15141526

概要

Diisobutylcarbinol appears as a colorless liquid. Flash point 162 °F. Less dense than water and insoluble in water. Vapors heavier than air.