기본 정보
- 표준 SMILES
CCCCCCCCCCCCCCCC(=O)OC- InChIKey
FLIACVVOZYBSBS-UHFFFAOYSA-N- 분자식
- C17H34O2
- 평균 분자량
- 270.5 g/mol
- 단동위원소 질량
- 270.25588033
개요
Methyl palmitate is a fatty acid methyl ester. It has a role as a metabolite.
이름 및 식별자
- 우선 이름
- Methyl Palmitate
- IUPAC
- methyl hexadecanoate
- 영어명
- Methyl hexadecanoate
- 분자식
- C17H34O2
- 분자량
- 270.45066
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
112-39-0- PubChem CID
- 8181
- DTXSID
DTXSID4029149- ChEMBL
CHEMBL335125- ChEBI
CHEBI:69187- UNII
- DPY8VCM98I
- EC Number
- 203-966-3
- Nikkaji
- J1.994A
물성
구조 계산 물성
- XLogP
- 7.9
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 190
실험 및 물리화학적 성질
LogP
log Kow= 7.38
7.38
Solubility
Insol in water; very sol in ethyl alc, acetone; sol in ether
Insoluble in water, soluble in alcohol and ether
Vapor Pressure
0.0000604 [mmHg]
6.04X10-5 @ 25 °C
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 5.9% (99 of 1667) of reports.
Warning
H315 (82.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1667 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Hexadecanoic acid, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexadecanoic acid, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexadecanoic acid, methyl ester 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: 27-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/15817
Methyl palmitate: Does not have an individual approval but may be used under an appropriate group standard
안전 및 보호
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
독성 정보
Interactions
METHYL PALMITATE, AN INHIBITOR OF RETICULOENDOTHELIAL SYSTEM (RES) FUNCTION, INHIBITED BOTH THE RES FUNCTION & SERUM LYSOZYME INCREASES WHEN ADMIN TO GLUCAN TREATED MICE.
GLUCAN-TREATED, ENDOTOXIN-SENSITIVE RATS ADMIN METHYL PALMITATE, A RETICULOENDOTHELIAL DEPRESSANT WHICH RENDERS RATS ENDOTOXIN RESISTANT, FOLLOWED BY SALMONELLA ENTERITIDIS ENDOTOXIN, RESULTED IN ENHANCED ELEVATION OF PLASMA GLUTAMIC OXALACETIC TRANSAMINASE & HYPOGLYCEMIA.
THE VASCULAR REMOVAL & ORGAN UPTAKE OF INCOMPATIBLE SHEEP RED CELLS LABELED WITH CHROMIUM IN MICE WAS DECR DUE TO DECR VASCULAR CLEARANCE CAUSED BY FAILURE IN PHAGOCYTOSIS BY BOTH LIVER & SPLEEN AFTER ADMIN OF METHYL PALMITATE, A RETICULOENDOTHELIAL DEPRESSANT.
THE ADMIN OF METHYL PALMITATE 100 MG/100 G, IV TO RATS CAUSED AN INCR IN SURVIVAL AT ENDOTOXIN DOSES OF 0.75 TO 3.0 MG/100 G. ALTHOUGH A MEAN 38% MORTALITY WAS CAUSED BY SALMONELLA ENTERITIDIS ENTOXIN 0.5 MG/100 G, IV IN NORMAL RATS , A 6-FOLD INCR OF THIS DOSE DID NOT CAUSE MORTALITY IN THE METHYL PALMITATE GROUP. METHYL PALMITATE, WHEN ADMIN TO GLUCAN-TREATED RATS, CAUSED NORMAL PHAGOCYTIC ACTIVITY IN THE PRESENCE OF RETICULOENDOTHELIAL SYSTEM HYPERTROPHY.
For more Interactions (Complete) data for METHYL PALMITATE (8 total), please visit the HSDB record page.
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 18,000(SRC), determined from a structure estimation method(2), indicates that methyl palmitate is expected to be immobile in soil(SRC). Volatilization of methyl palmitate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.009 atm-cu m/mole(SRC), using a fragment constant estimation method(3). However, adsorption to soil is expected to attenuate volatilization(SRC). Methyl palmitate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.00006 mm Hg(4). Methyl palmitate is expected to rapidly biodegrade in aerobic soils based on the results of screening studies(5).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 18,000(SRC), determined from an estimation method(2), indicates that methyl palmitate is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 0.009 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Volatilization half-lives for a model river and model lake are 5 and 160 hours, respectively(SRC), using an estimation method(3). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column(SRC). The volatilization half-life from a model pond is estimated to be about 60 hours ignoring adsorption; when considering maximum adsorption the volatilization half-life increases to 150 days(5). According to a classification scheme(6), an estimated BCF of 620(SRC) from a log Kow of 7.38(10) regression-derived equation(7) suggests the potential for bioconcentration in aquatic organisms is high. Methyl palmitate is expected to rapidly biodegrade in aerobic waters(8). An estimated base-catalyzed second-order hydrolysis rate constant of 0.030 L/mole-sec(9,SRC) corresponds to half-lives of 7.3 years and 270 days at pH values of 7 and 8, respectively(9).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), methyl palmitate, which has a vapor pressure of 0.00006 mm Hg at 25 °C(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase methyl palmitate 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 20 hours(SRC) from its estimated rate constant of 1.9X10-11 cu cm/molecule-sec at 25 °C(3). Particulate-phase methyl palmitate may be removed from the air by wet and dry deposition(SRC).
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl palmitate can be estimated to be about 18,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl palmitate is expected to be immobile in soil.
Natural Pollution Sources
Methyl palmitate is a component of the flowers of the Japanese honeysuckle (Lonicera japonica)(1). Methyl palmitate has been identified as a component of some food including clove essential oil(2), cassava, gari, farine(3), clams, short neck clams, and corbicula(4).
Environmental Biodegradation
AEROBIC: Methyl palmitate was found to partially biodegrade within 24 hours when inoculated with a mixed activated sludge in a Warburg respirator(1). A close structural analog to methyl palmitate, ethyl palmitate, was found to undergo 44% removal in 5 days when incubated with a sewage sludge seed(2).
Sediment/Soil Concentrations
SOIL: Methyl palmitate was qualitatively detected in soil samples from Southern Alberta, Canada, in strata associated with the Mazama volcano eruption which occurred approximately 7000 years ago(1). SEDIMENT: Methyl palmitate was qualitatively detected in a sediment sample from the Calcasieu River, LA, 1979(2).
Environmental Bioconcentration
An estimated BCF of 2 was calculated for methyl palmitate (SRC) using a log Kow of 7.38(1) and a regression-derived equation developed for hydrophobic chemicals(2). According to a classification scheme(3), the estimated BCF suggests the potential for bioconcentration in aquatic organisms is low.
Volatilization from Water/Soil
The Henry's Law constant for methyl palmitate is estimated as 0.009 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methyl palmitate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 6.5 days(SRC). Methyl palmitate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The volatilization half-life from a model pond 2 m deep is estimated to be about 60 hours ignoring adsorption; when considering maximum adsorption the volatilization half-life increases to 150 days(3). Methyl palmitate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.00006 mm Hg(4).
화학 및 산업
약리 정보
Biological Half-Life
THE UTILIZATION OF (14)C-LABELED PALMITIC ACID BY RATS WAS DETERMINED BY THE LEVEL OF (14)-CARBON IN EXPIRED AIR AFTER ADMIN OF PALMITATE METHYL ESTER BY STOMACH TUBE. TWO SUCCESSIVE PEAKS IN THE OUTPUT OF LABELED CO2 OCCURRED, AT 3 & 18 HR. PALMITIC ACID ADMIN WAS ONLY HALF THE SIZE OF THE 1ST PEAK. THE 2 SUCCESSIVE PEAKS INDICATED A RECIRCULATION OF FATTY ACIDS IN THE RAT. T/2 OF THE LABELED PALMITIC ACID WAS 3 HR.
Absorption, Distribution and Excretion
RETENTION & DISTRIBUTION OF (14)-CARBON ACTIVITY IN TISSUE LIPIDS AND FATTY ACIDS WERE DETERMINED 2 DAYS AFTER ADMIN OF (14)C-LABELED PALMITATE METHYL ESTER BY STOMACH TUBE. RETENTION WAS LOW IN YOUNG RATS WITHOUT ADIPOSE TISSUE. RETENTION IN THE BRAIN WAS FOUND AFTER 17 DAYS. THE HIGHEST LEVEL OF ACTIVITY WAS FOUND IN THE CARCASS.
용도 및 제조
Uses
Found in flowers of the Japanese honeysuckle (Lonicera japonica), clove essential oil, cassava, gari, farine, clams, short neck clams, and corbicula; Used to make detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, and animal feeds, [HSDB]
Farming (Feed Additives) [Category: Industry]
Intermediate for detergents, emulsifiers, wetting agents, stabilizers, resins, lubricants, plasticizers, animal feeds, medical research.
CHEM INT-EG, FOR ALKANOLAMIDES, FATTY ALCOHOLS & ACIDS
Use Classification
Fragrance Ingredients
Cosmetics -> Skin conditioning; Emollient
General Manufacturing Information
Not Known or Reasonably Ascertainable
Hexadecanoic acid, methyl ester: ACTIVE
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