3-Nonanol (HCID 12216)

概要

Nonan-3-ol is a secondary alcohol that is nonane substituted by a hydroxy group at position 3. It has a role as a rat metabolite. It is a nonanol and a secondary alcohol.

名称と識別子

優先名称: 3-Nonanol
IUPAC: nonan-3-ol
現地名: 3-ノナノール
英語名: 3-NONANOL
分子式: C9H20O
分子量: 144.25

名称と別名

3-NONANOL624-51-1HexylethylcarbinolEthylhexylcarbinolEthyl hexyl carbinolNONANOL-3EINECS 210-850-6UNII-047779Z489DL-NONAN-3-OLAI3-37211DTXSID50862317047779Z489

名称をさらに表示

3-ノナノールノナン-3-オールヘキシルエチルカルビノール3-ノニルアルコールエチルヘキシルカルビノールDL-3-NONANOL3-Nonanol>3-Nonanol,98%3-NONYL ALCOHOL3-HydroxynonaneN-HEXYLETHYLCARBINOLETHYL HEXYL CARBINEL

RefChem:95068(+-)-3-NONANOLDTXCID908111023-NONANOL, (+-)-210-850-6GYSCXPVAKHVAAY-UHFFFAOYSA-Nnonan-3-olMFCD00014411

データベース識別子

CAS: 624-51-1
PubChem CID: 12216
DTXSID: DTXSID50862317
ChEMBL: CHEMBL487999
ChEBI: CHEBI:165508
UNII: 047779Z489
EC Number: 210-850-6
Nikkaji: J96.507C

物性

構造計算による物性

XLogP: 3.3
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: 6
重原子数: 10
形式電荷: 0
複雑度: 61.7

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

Flavoring AgentsEU Flavoring substances

Solubility0.315 mg/mL at 25 °C

Boiling Point195.00 °C. @ 760.00 mm Hg

物理化学的性質

融点: 22 °C · 22°C
沸点: 192 · 192-194 °C(lit.)
比重(密度): 0.824 g/mL · 0.824 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.431
闪点: 79 °C · 79°C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: Very slightly soluble in water, soluble in alcohol and oils.
酸解離定数(Pka): 15.44 · 15.44±0.20(Predicted)
臭い (Odor): 100 %で。スパイスハーブオイリー · 100.00%で。スパイスハーブオイリー
においのタイプ: ハーブ
水溶解度: 288.4 mg/L · 288.4mg/L(温度記載なし)
BRN: 1719453 · 1719453
Henry's Law Constant: 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
化粧品成分の機能: 香料
InChI: 1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChIKey: GYSCXPVAKHVAAY-UHFFFAOYSA-N
SMILES: OC(CCCCCC)CC
LogP: 3.23 · 3.230 (est)
CAS データベース: 624 · 624-51-1(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Nonanol (624-51-1)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.

Not Classified

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 3-Nonanol

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

3-Nonanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 3-Nonanol: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3082 9/PG 3
hs_code: 2905 19 00
risk_code: 51/53
化審法: (2)-217
消防法: 危-4-3-III
hazard_code: N
safety_code: 61
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

General Manufacturing Information3-Nonanol: ACTIVE

応用分野 · 1 件

使用3-nonanol has been used in perfume compositions mainly because it was inexpensive, derived from a large-scale manufactured industrial chemical, but it has also served as intermediate in the manufacture of a number of new perfume chemicals, including the hydroxylated alcohols for Lavender and Jasmin type odors.As long as this material is available at a very low cost, it can probably find use in low-cost detergent perfumes, etc. as supporting note for fresh-herbaceous fragrances, for odor power and in fantasy fragrances.