기본 정보
- 표준 SMILES
CCC(=O)CC(C)CC- InChIKey
PSBKJPTZCVYXSD-UHFFFAOYSA-N- 분자식
- C8H16O
- 평균 분자량
- 128.21 g/mol
- 단동위원소 질량
- 128.12011513
개요
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.
이름 및 식별자
- 우선 이름
- 5-Methyl-3-heptanone
- IUPAC
- 5-methylheptan-3-one
- 현지명
- 5-메틸-3-헵탄온
- 영어명
- 5-Methyl-3-heptanone
- 분자식
- C8H16O
- 분자량
- 128.21
이름 및 동의어
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
이름 더 보기
5-메틸-3-헵타논5-메틸-3-헵탄온에틸아밀케톤에틸 SEC-아밀 케톤5-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
데이터베이스 식별자
- CAS
541-85-5- PubChem CID
- 7822
- DTXSID
DTXSID9047047- ChEBI
CHEBI:195858- UNII
- 9RQ13D247K
- EC Number
- 208-793-7
- Nikkaji
- J2.642E
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 17.1 Ų
- 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
실험 및 물리화학적 성질
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
FragrancesFragrance Ingredient (5-Methyl-3-heptanone) -> IFRA transparency List
Density
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
Solubility
Insoluble (NIOSH, 2024)
Solubility in water, g/100ml at 20 °C: 0.3
Insoluble
Flash Point
138 °F (NIOSH, 2024)
43 °C c.c., 57.2 °C o.c.
138 °F
Boiling Point
315 °F at 760 mmHg (NIOSH, 2024)
157-162 °C
168 °C @760 [mm Hg]
315 °F
Melting Point
-70 °F (NIOSH, 2024)
-56.7 °C
-23 °C
-70 °F
Vapor DensityRelative vapor density (air = 1): 4.4
Odor ThresholdOdor Threshold Low: 5.9 [ppm]
물리화학적 성질
- 녹는점
- -56.65 °C · -56.65°C
- 끓는 점
- 157 · 157-162 °C (lit.)
- 밀도
- 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
- 증기압
- 2.7 hPa · 2.7 hPa (25 °C)
- 굴절률
- 20 · n20/D 1.414(lit.)
- 인화점
- 111 °F · 111 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 3 g/L · 3g/L
- 물리적 상태
- 무색의 액체
- 색상
- 과일향이 나는 무색 액체
- 냄새
- 100 %에서 · 100.00%에서. 허브 달콤한 기름진
- 냄새 유형
- 약초
- 폭발한계
- 0.9 · 0.9-48%(V)
- 수용성
- 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)
- 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
- 2.147 at · 2.147 at 25℃
- EPA
- 5 · 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
GHS Classification
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)
유해성 정보
Regulatory Information
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
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
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
2271 128
2271 128
Reactive GroupKetones
EC ClassificationSymbol: Xi; R: 10-36/37; S: (2)-23
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Reactivity AlertsHighly 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 DangersReacts with oxidants, strong reducing agents and strong bases. This generates fire hazard.
안전 및 보호
Fire Fighting
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
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
· 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
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
· Wear positive pressure self-contained breathing apparatus (SCBA).
760.0 [ppm]
10.0 [ppm]
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Spillage Disposal
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 PreventionWear safety spectacles.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 43 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskA harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
독성 정보
Target OrgansEyes, skin, respiratory system, central nervous system
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routes
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 membrane; headache; narcosis, coma; dermatitis
Toxicity DataLCLo (rat) =3,484 ppm/8H
안전 데이터
- OEB
- A
- OEL
- TWA: 25 ppm (130 mg/m3)
- wgk
- 1
- IDLA
- 100 ppm
- tsca
- TSCA listed
- rtecs
- MJ7350000
- ridadr
- UN 2271
- 독성
- LD50 orally in Rabbit: 3500 mg/kg LD50 dermal Rabbit > 16000 mg/kg
- HS 번호
- 2914 19 90
- risk_code
- 10-36/37
- hazard_code
- Xi
- safety_code
- 23
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-24176
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
Uses
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
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Heptanone, 5-methyl-: ACTIVE
응용 분야
용도5-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 방법
생산 방법U.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.
상·하류 제품 정보
상류 원료
공급사50 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [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]
湖北云镁科技有限公司027-59206672 18995657604 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
杭州东帆化学有限公司86-0571-85151182
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
上海毕楷科技有限公司18516304666
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
武汉柔博医药化工有限公司027-027-87827088 18986164924 · [email protected]
관련 반응
6건
연결된 노트
불러오는 중…