5-Methyl-3-heptanone (HCID 7822)

概要

Ethyl sec-amyl ketone appears as a clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins.

名称と識別子

優先名称: 5-Methyl-3-heptanone
IUPAC: 5-methylheptan-3-one
現地名: 5-メチル-3-ヘプタノン
英語名: 5-Methyl-3-heptanone
分子式: C8H16O
分子量: 128.21

名称と別名

5-Methylheptan-3-one5-METHYL-3-HEPTANONE541-85-53-Heptanone, 5-methyl-3-Methyl-5-heptanoneEthyl 2-methylbutyl ketoneEthyl sec-amyl ketone2-Methylbutyl ethyl ketoneDTXSID90470479RQ13D247KNSC-100734DTXCID7027047

名称をさらに表示

5-メチル-3-ヘプタノンエチル(2-メチルブチル)ケトン5-メチルヘプタン-3-オン3-メチル-5-ヘプタノンアミルエチルケトンエチル-セカンダリ-ペンチルケトンメチル-3-ヘプタノン, 5-5-Methyl-3-heptanone,96%AMYL ETHYL KETONE5-Methylheptan-3-on5-methyl-3-heptanonethylsec-amylketoneISOAMYL ETHYL KETONEETHYL ISOAMYL KETONE

RefChem:1073113208-793-7Ethyl amyl ketonen-Amyl ethyl ketonen-Octanone-3MFCD00009340EINECS 208-793-7NSC 100734

データベース識別子

CAS: 541-85-5
PubChem CID: 7822
DTXSID: DTXSID9047047
ChEBI: CHEBI:195858
UNII: 9RQ13D247K
EC Number: 208-793-7
Nikkaji: J2.642E

物性

構造計算による物性

XLogP: 2.2
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 9
形式電荷: 0
複雑度: 86.6

実験および物理化学的性質

Chemical ClassesFlammable agents - 2nd degree

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

SolventsSolvents -> Ketones (<C12)

FragrancesFragrance Ingredient (5-Methyl-3-heptanone) -> IFRA transparency List

Density · 4 件

0.82 (NIOSH, 2024) - Less dense than water; will float

Relative density (water = 1): 0.82

0.822 @ 20°C

0.82

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: -56.65 °C · -56.65°C
沸点: 157 · 157-162 °C (lit.)
比重(密度): 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
蒸気圧: 2.7 hPa · 2.7 hPa (25 °C)
屈折率: 20 · n20/D 1.414(lit.)
闪点: 111 °F · 111 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 3 g/リットル · 3g/リットル
外見: 無色の液体
色: フルーティーなにおいのある無色の液体
臭い (Odor): 100 %で。ハーブの甘いオイリー · 100.00%で。ハーブの甘いオイリー
においのタイプ: ハーブ
爆発限界(explosive limit): 0.9 · 0.9-48%(V)
水溶解度: 1.92 g/L · 1.92g/L at 19.9℃
Merck: 14 · 14,6084
BRN: 506345 · 506345
Henry's Law Constant: 1.3 x · 1.30 x 10-4 atmm3/mol at 20 °C (approximate - calculated from water solubility and vapor pressure)
化粧品成分の機能: 香料
InChI: 1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKey: PSBKJPTZCVYXSD-UHFFFAOYSA-N
SMILES: CCC(C)CC(=O)CC
LogP: 2.147 at · 2.147 at 25℃
CAS データベース: 541 · 541-85-5(CAS DataBase Reference)
EPAの化学物質情報: 5 · 5-Methyl-3-heptanone (541-85-5)

化学的性質

化学的特性5-Methyl-3-heptanone is a colorless liquid of low volatility. It has an agreeable penetrating odor that resembles the essence of apricots and peaches. Threshold odor concentrations of 6 and ,5 ppm have been reported .

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 6 件

Chemical: 3-Heptanone, 5-methyl-

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

3-Heptanone, 5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Heptanone, 5-methyl- 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: 29-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12277

Ethyl isoamyl ketone: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid

Fire Hazards · 3 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Flammable. Above 43 °C explosive vapour/air mixtures may be formed.

Health Hazards · 2 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.

Hazards SummaryNarcosis induced in animal inhalation studies. Animals fed 820 mg/kg/day develop evidence of peripheral neuropathy. [ACGIH] A skin, eye, and respiratory tract irritant; Inhalation of high concentrations can cause CNS depression; [ICSC]

DOT ID and Guide · 2 件

2271 128

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Use water spray, powder, foam, carbon dioxide. In case of fire: keep cylinder cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 件

Excerpt from NIOSH Pocket Guide for 5-Methyl-3-heptanone:

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from strong oxidants, strong bases and strong reducing agents. Well closed.

Exposure Control and Personal Protection · 3 件

· Wear positive pressure self-contained breathing apparatus (SCBA).

760.0 [ppm]

10.0 [ppm]

毒性情報

Target OrgansEyes, skin, respiratory system, central nervous system

Adverse EffectsNeurotoxin - Acute solvent syndrome

Exposure Routes · 2 件

The substance can be absorbed into the body by inhalation.

inhalation, ingestion, skin and/or eye contact

Signs and Symptoms · 5 件

Cough. Dizziness. Headache. Nausea. Sore throat.

Dry skin. Redness.

Redness. Pain.

Vomiting. Further see Inhalation.

irritation eyes, skin, mucous membrane; headache; narcosis, coma; dermatitis

Toxicity DataLCLo (rat) =3,484 ppm/8H

安全データ

OEB: A
OEL: TWA: 25 ppm (130 mg/m3)
wgk: 1
IDLA: 100 ppm
tsca: TSCA listed
rtecs: MJ7350000
ridadr: UN 2271
毒性: LD50 orally in Rabbit: 3500 mg/kg LD50 dermal Rabbit > 16000 mg/kg
hs_code: 2914 19 90
risk_code: 10-36/37
化審法: (2)-544
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 23
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

Uses · 2 件

Used as a solvent for resins; [ACGIH]

Plastic Composites Manufacturing [Category: Industry]

U.S. Production2023: 1,019 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 1 consumer products that contain 5-methylheptan-3-one in the following categories is provided:

Use ClassificationFragrance Ingredients

応用分野 · 2 件

用途食品添加物(香料),溶剤、NITE調査

使用5-Methyl-3-heptanone can be converted into the corresponding gem-dihydroperoxide using aqueous hydrogen peroxide and chlorosulfonic acid as a catalyst at room temperature.It can be reduced to its corresponding alcohol using sodium borohydride in urea/choline chloride eutectic salt.It can undergo condensation with tert-butyl-sulfinamide to form the corresponding chiral tert-butyl-sulfinyl-ketimine, which can further react with ylides derived from trimethylsulfonium iodide and S-allyl tetrahydrothiophenium bromide to form highly substituted chiral aziridines.

調製方法

U.S. production and importation of 5-methyl-2-heptanone was estimated to be relatively low (＜25,000 lb at a single site) in 2005 as data for 5-methyl-2-heptanone were not included in the 2006 U.S. EPA Inventory Update Reporting database.