Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5-메틸-3-헵탄온
5-메틸-3-헵타논 · 5-메틸-3-헵탄온 · 에틸아밀케톤 · 에틸 SEC-아밀 케톤 · 5-Methylheptan-3-one · Ethyl sec-amyl ketone · 5-Methyl-3-heptanone,96% · AMYL ETHYL KETONE
식별자 및 물리적 특성
| CAS No. | 541-85-5 |
|---|---|
| 분자식 | C8H16O |
| 평균 분자량 | 128.21 g/mol |
| 단동위원소 질량 | 128.12011513 g/mol |
| SMILES | CCC(=O)CC(C)CC |
| InChIKey | PSBKJPTZCVYXSD-UHFFFAOYSA-N |
| PubChem CID | 7822 |
| ChEBI | CHEBI:195858 |
| EC No. | 208-793-7 |
| DTXSID | DTXSID9047047 |
| 현지명 | 5-메틸-3-헵탄온 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 86.6 |
| 물질 분류 | Flammable agents - 2nd degree |
| 지질 | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Solvents | Solvents -> Ketones (<C12) |
| 향료 | Fragrance Ingredient (5-Methyl-3-heptanone) -> IFRA transparency List |
| 밀도 | 0.82 (NIOSH, 2024) - Less dense than waterwill floatRelative density (water = 1): 0.820.822 @ 20°C0.823 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Insoluble (NIOSH, 2024)Solubility in water, g/100ml at 20 °C: 0.33g/L |
| 인화점 | 138 °F (NIOSH, 2024)43 °C c.c., 57.2 °C o.c.111 °F |
| 끓는 점 | 315 °F at 760 mmHg (NIOSH, 2024)157-162 °C168 °C @760 [mm Hg]157-162 °C (lit.) |
| 녹는점 | -70 °F (NIOSH, 2024)-56.7 °C-23 °C-56.65°C |
| 증기 밀도 | Relative vapor density (air = 1): 4.4 |
| 후각 역치 | Odor Threshold Low: 5.9 [ppm] |
| 증기압 | 2.7 hPa (25 °C) |
| 굴절률 | n20/D 1.414(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 무색의 액체 |
| 색상 | 과일향이 나는 무색 액체 |
| 냄새 | 100.00%에서. 허브 달콤한 기름진 |
| 향취 유형 | 약초 |
| 폭발한계 | 0.9-48%(V) |
| 용해도 | 1.92g/L at 19.9℃ |
| Merck | 14,6084 |
| BRN | 506345 |
| 헨리 상수 | 1.30 x 10-4 atmm3/mol at 20 °C (approximate - calculated from water solubility and vapor pressure) |
| 화장품 원료 기능 | 향수 |
| 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(분배 계수) | 2.147 at 25℃ |
| EPA | 5-Methyl-3-heptanone (541-85-5) |
화학적 성질
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 .
안전 및 규제
| GHS 분류 | WarningH226: 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)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 규제 정보 | 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/12277Ethyl isoamyl ketone: Does not have an individual approval but may be used under an appropriate group standardThe 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.) |
| 운송 라벨(DOT) | Flammable Liquid |
| 화재 위험 | 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. |
| 건강 유해성 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas. |
| 유해성 요약 | Narcosis induced in animal inhalation studies. Animals fed 820 mg/kg/day develop evidence of peripheral neuropathy. [ACGIH] A skin, eye, and respiratory tract irritantInhalation of high concentrations can cause CNS depression[ICSC] |
| 운송 번호 및 가이드(DOT) | 2271 128 |
| 반응성 그룹 | Ketones |
| EC 분류 | Symbol: XiR: 10-36/37S: (2)-23 |
| UN 분류 | UN Hazard Class: 3UN Pack Group: III |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | Ketones, such as ETHYL SEC-AMYL KETONE, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. |
| Chemical Dangers | Reacts with oxidants, strong reducing agents and strong bases. This generates fire hazard. |
| 소화 | 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. |
| 응급 조치 | 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 . |
| 누출 비상 조치 | · 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. |
| 응급 처치 | Excerpt from NIOSH Pocket Guide for 5-Methyl-3-heptanone:General First Aid:(General first aid procedures) |
| 안전 보관 | Fireproof. Separated from strong oxidants, strong bases and strong reducing agents. Well closed. |
| 노출 관리 및 개인 보호 | · Wear positive pressure self-contained breathing apparatus (SCBA).760.0 [ppm]10.0 [ppm] |
| 비화재 누출 대응 | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| 누출 처리 | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Remove all ignition sources. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. |
| Isolation and Evacuation | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:Immediate precautionary measure |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames, NO sparks and NO smoking. Above 43 °C use a closed system, ventilation and explosion-proof electrical equipment. |
| Inhalation Risk | A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C. |
| 표적 장기 | Eyes, skin, respiratory system, central nervous system |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 노출 경로 | The substance can be absorbed into the body by inhalation.inhalation, ingestion, skin and/or eye contact |
| Signs and Symptoms | Cough. Dizziness. Headache. Nausea. Sore throat.Dry skin. Redness.Redness. Pain.Vomiting. Further see Inhalation.irritation eyes, skin, mucous membranenarcosis, comadermatitis |
| Toxicity Data | LCLo (rat) =3,484 ppm/8H |
| 직업 노출 등급(OEB) | A |
| 직업 노출 한계(OEL) | TWA: 25 ppm (130 mg/m3) |
| 수질 위해 등급(WGK) | 1 |
| 즉시 생명 위험 농도 | 100 ppm |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MJ7350000 |
| 운송 번호(UN) | UN 2271 |
| 독성 | LD50 orally in Rabbit: 3500 mg/kg LD50 dermal Rabbit > 16000 mg/kg |
| 관세 코드 | 2914 19 90 |
| 위험 문구(R) | 10-36/37 |
| 위험 표시 | Xi |
| 안전 문구(S) | 23 |
| 포장분류 | III |
| 위험 등급 | 3Eye Irrit. 2Flam. Liq. 3STOT SE 3 |
| 기존화학 물질 | KE-24176 |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
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.
제조 및 합성 방법
생산 방법
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.