2-메틸-5-헵타논

Ethyl iso-amyl ketone

HCID 12210CAS 624-42-0

기본 정보

표준 SMILES
CCC(=O)CCC(C)C
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
분자식
C8H16O
평균 분자량
128.21 g/mol
단동위원소 질량
128.12011513

개요

6-Methylheptan-3-one is a ketone.

이름 및 식별자

우선 이름
Ethyl iso-amyl ketone
IUPAC
6-methylheptan-3-one
현지명
2-메틸-5-헵타논
영어명
2-Methyl-5-heptanone
분자식
C8H16O
분자량
128.21

이름 및 동의어

6-Methylheptan-3-one2-Methyl-5-heptanone624-42-06-Methyl-3-heptanoneEthyl isoamyl ketone3-Heptanone, 6-methyl-ETHYL ISO-AMYL KETONE6-methylheptane-3-oneAOG1YZD9QOHSDB 2841EINECS 210-844-3DTXSID20211454
이름 더 보기
2-메틸-5-헵타논6-methyl-3-heptanonEthylisopentyl ketone6-methyl heptan 3-one
6-METHYL-3-HEPTANONE [HSDB]6methylheptan3one6Methyl3heptanone6methylheptane3one3Heptanone, 6methylRefChem:596228DTXCID20133945210-844-3

데이터베이스 식별자

CAS
624-42-0
PubChem CID
12210
DTXSID
DTXSID20211454
ChEBI
CHEBI:195864
UNII
AOG1YZD9QO
EC Number
210-844-3
Nikkaji
J100.626F

물성

구조 계산 물성

XLogP
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

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesOptical coefficient
Density0.8304 g/cu cm at 20 °C
Flavoring AgentsEU Flavoring substances
SolubilitySoluble in ethanol, ether, benzene, carbon tetrachloride, organic solvents

물리화학적 성질

녹는점
-32.24 °C · -32.24°C (estimate)
끓는 점
162.67 °C · 162.67°C (estimate)
밀도
0.8203 · 0.8203 (estimate)
굴절률
1.4165 · 1.4165 (estimate)
물리적 상태
oily liquid
색상
Colorless

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 3-Heptanone, 6-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

3-Heptanone, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySee Ethyl amyl ketone.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 및 보호

Disposal Methods · 1건

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 6-methyl-3-heptanone is expected to have very high mobility in soil(SRC). Volatilization of 6-methyl-3-heptanone from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.7X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 6-Methyl-3-heptanone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2007).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 6-methyl-3-heptanone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.7X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 7 hours and 5.6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 9(SRC), from an estimated log Kow of 2.15(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2007).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 6-methyl-3-heptanone, which has an estimated vapor pressure of 2.8 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 6-methyl-3-heptanone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.7 days(SRC), calculated from its rate constant of 9.3X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 6-Methyl-3-heptanone contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Ecotoxicity Excerpts/OTHER TERRESTRIAL SPECIES/ KETONES, INCL 6-METHYL-3-HEPTANONE, TESTED IN RELEASING ALARM PHEROMONES IN ANTS. THE MOST ACTIVE CMPD WERE OF A SIZE & GEOMETRY SIMILAR TO 4-METHYL-3-HEPTANONE.
Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 6-methyl-3-heptanone can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that 6-methyl-3-heptanone is expected to have very high mobility in soil(SRC).

Artificial Pollution Sources6-Methyl-3-heptanone's production and use as a solvent(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF of 9 was calculated in fish for 6-methyl-3-heptanone(SRC), using an estimated log Kow of 2.15(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

안전 데이터

기존화학 물질
KE-24178
유해 물질 데이터
624-42-0(Hazardous Substances Data)

화학 및 산업

용도 및 제조

Uses · 2건

Used as a solvent; [HSDB]

Solvent

응용 분야 · 1건

개요The Ethyl-iso-amyl ketone can not substitute the normal ketone. and it is only mentioned to emphasize the importance of the specific and correct chemical. There is a marked difference in the odor of the various isomers of this ketone. The subject chemical is of little use in perfumery.

공급사7 곳

Syntechem Co.,Ltd[email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
砌块化学科技(上海)有限公司021-20432219 13918097649 · [email protected]
BOC Sciences[email protected]

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