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디하이드로초산나트륨

Sodium Dehydroacetate

HCID 23721629
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
4418-26-2
표준 SMILES
CC(=O)[c-]1c(=O)cc(C)oc1=O.[Na+]
InChIKey
YIOCQGHBBNGBND-UHFFFAOYSA-N
분자식
C8H7O4.Na
평균 분자량
190.13 g/mol
단동위원소 질량
190.02420298

개요

Sodium dehydroacetate is a white powder. Used as a fungicide, plasticizer, toothpaste, preservative in food.

이름 및 식별자

우선 이름
Sodium Dehydroacetate
IUPAC
sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione
현지명
디하이드로초산나트륨
영어명
Sodium dehydroacetate
분자식
C8H7NaO4
분자량
190.13

이름 및 동의어

HarvenDHA-sodiumPrevanNew Side S 01DHA-SDehydroacetic acid, sodium saltSodium Dehydroacetic AcidKyselina dehydroacetova sodna sulSodium 3-acetyl-6-methyl-2,4-pyrandione2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodiumSodium 3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione8W46YN971G
이름 더 보기
디하이드로초산나트륨소듐다이하이드로아세트산소듐다이하이드로아세트산소듐데하이드로아세테이트dhndehydroaceticSodium 1-(3,4-dihydro-6-methyl-2,4-dioxo-2H-pyran-3-ylidene)ethanolateNaDHADEHYDROACETIC ACID SODIUM SALTSODIUMDHA
3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium salt2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, sodium salt2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, monosodium salt3-(1-Hydroxyethylidene)-6-methyl-2H-pyran-2,4(3H)-dione, sodium salt4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo, delta-lactone, sodium derivativeRefChem:183852sodium 3-acetyl-6-methyl-4-oxo-4H-pyran-2-olate224-580-1

데이터베이스 식별자

CAS
4418-26-2
PubChem CID
23721629
DTXSID
DTXSID7026029
ChEMBL
CHEMBL2107528
EC Number
224-580-1

물성

구조 계산 물성

극성 표면적
60.4 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
5
회전 가능 결합 수
1
무거운 원자 수
13
형식 전하
0
복잡도
293

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Biocides/Disinfectants
Cosmetics · 2건

Cosmetic ingredients (Sodium Dehydroacetate) -> CIR (Cosmetic Ingredient Review)

Preservative

Food AdditivesCOLOR OR COLORING ADJUNCT -> FDA Substance added to food
Solubility · 2건

Soluble (NTP, 1992)

INSOL IN MOST ORGANIC SOLVENTS /HYDRATE/

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description · 2건

Sodium dehydroacetate is a white powder. Used as a fungicide, plasticizer, toothpaste, preservative in food.

Hydrate: White solid; [Hawley] White powder; [MSDSonline]

Other Experimental Properties · 1건

TASTELESS WHITE POWDER; SOL (WT/WT @ 25 °C): ETHER LESS THAN 0.1%, CCL4 LESS THAN 0.1%, BENZENE LESS THAN 0.1%, ACETONE 0.2%, IN WATER 33%, PROPYLENE GLYCOL 48%, OLIVE OIL LESS THAN 0.1%, METHANOL 14%, USP ETHANOL 1%, N-HEPTANE LESS THAN 0.1%, GLYCEROL 15% /HYDRATE/

물리화학적 성질

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 3건

Chemical: 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium

REACH registered substance: Sodium 1-(3,4-dihydro-6-methyl-2,4-dioxo-2H-pyran-3-ylidene)ethanolate (EC: 224-580-1)

Sodium dehydroacetate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Dehydroacetic acid preservatives: Environment tier II assessment
Hazards Summary · 1건

Humans ingested dehydroacetic acid at 0.01 g/kg/day for 150 days with no apparent ill effects; Toxic by ingestion in high doses--monkeys had vomiting, weakness, stupor, and convulsions; In high-dose feeding studies of rats lasting 12 months: fatty degeneration of the liver; [HSDB] Oral LD50 (rat) = 500 mg/kg; [RTECS] An irritant; [MSDSonline]

FDA Requirements121.1089. Limitations: Preservative for cut or peeled squash; 65 ppm max (expressed as dehydroacetic acid) remaining in or on prepared squash; product specifications applied.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity ProfileSODIUM DEHYDROACETATE reacts with acids. May react viogrously with strong oxidizing acids.

화학 및 산업

용도 및 제조

Uses · 6건

CIR ingredient: Sodium Dehydroacetate

Used in organic synthesis and as a plasticizer, fungicide, pesticide, and bactericide; Also used in anti-enzyme toothpastes, pharmaceuticals, food preservatives, food packaging adhesives, and cosmetics; [HSDB]

Farming (Pesticides) [Category: Industry]

IN ORGANIC SYNTH; AS PLASTICIZER; AS FUNGICIDE & BACTERICIDE; IN ANTIENZYME TOOTHPASTES /SODIUM DEHYDROACETIC HYDRATE/

IN PHARMACEUTICALS; PRESERVATIVE IN FOOD; MOLD INHIBITOR FOR STRAWBERRIES & SIMILAR FRUITS /HYDRATE/

PRESERVATIVE IN COSMETIC PRODUCTS; FUNGICIDE FOR POSTHARVEST MOLDS ON STRAWBERRIES & SQUASH; PRESERVATIVE IN FOOD-PACKAGING ADHESIVES

U.S. Exports · 2건

(1977) No Data

(1979) No Data

U.S. Imports · 2건

(1977) No Data

(1979) No Data

U.S. Production · 2건

(1977) PROBABLY GREATER THAN 4.54X10+6 GRAMS

(1979) PROBABLY GREATER THAN 4.54X10+6 GRAMS

Methods of ManufacturingREACTION OF ETHYL ACETOACETATE WITH SODIUM BICARBONATE
Formulations/Preparations · 2건

GRADE: FCC. /HYDRATE/

A powder prepn for treatment of Trichophyton infection in feet contained sodium dehydroacetate 30, tetradecyldimethylbenzylammonium chloride 3 and talc 67 parts.

Household ProductsInformation on 78 consumer products that contain Sodium dehydroacetate in the following categories is provided:
Use ClassificationCosmetics -> Preservative
General Manufacturing Information · 6건

2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium (1:1): ACTIVE

...AS PLASTICIZER, COMPATIBLE WITH NITROCELLULOSE, POLYSTYRENE, METHACRYLATE, VINYLITE RESINS... /SODIUM DEHYDROACETATE HYDRATE/

관련 반응

0건
반응 기록 만들기

현재 필터 조건에 해당하는 반응 기록이 없습니다.

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
녹는점
295 °C · ~295 °C (dec.)
밀도
1.499 · 1.499[at 20℃]
증기압
0 Pa · 0Pa at 25℃
저장 조건
30 °C · Store below +30°C.
용해도
330 g/L · 330g/L
산도 계수 (pKa)
5.36 · 5.36[at 20 ℃]
물리적 상태
가루
색상
흰색에서 노란색으로
수소이온지수(pH)
8.8 · 8.8-9.3 (100g/l, H2O, 20℃)
수용성
물, 프로필렌 글리콜 및 메탄올에 용해됩니다. 아세톤과 벤젠에 용해되지 않습니다.
BRN
4893653 · 4893653
안정성
안정적인. 강한 산화제와 호환되지 않습니다.
화장품 원료 기능
항균 방부제
InChI
1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
InChIKey
ZPNRBQVNNIDJHX-UHFFFAOYSA-M
SMILES
[Na+].CC(=O)C1=C([O-])C=C(C)OC1=O
LogP
-4.38 at · -4.38 at 20℃
EPA
3 · 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium (4418-26-2)

화학적 성질

White to yellowish powder

Air and Water Reactions
Water soluble.
Hazard Classes and Categories · 4건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute toxicity (Oral) - Category 4

Acute Tox. 4 *

안전 및 보호

First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

독성 정보

Interactions · 1건

Toxicological potentiation of 2 food additives was investigated in male and female Wistar rats given sodium dehydroacetate (DHA-Na) and dibutyl hydroxy toluene (BHT) in the diet for 6 months. No marked potentiation of toxicity was observed with the combination of DHA-Na and BHT regardless of the dosage.

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Human Toxicity Excerpts · 2건

SEE DEHYDROACETIC ACID. NO PRIMARY OR ALLERGIC SKIN REACTIONS. HUMANS INGESTED 0.01 G/KG DAILY FOR 150 DAYS WITHOUT OBSERVABLE ILL EFFECTS. /DEHYDROACETIC ACID/

CAUSES IMPAIRED KIDNEY FUNCTION. LARGE DOSES CAN CAUSE VOMITING, ATAXIA, CONVULSIONS. /SODIUM DEHYDROACETATE HYDRATE/

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Non-Human Toxicity Excerpts · 5건

MUTAGENICITY: MUTATION RESEARCH 87: 17 (1981). SISTER CHROMATID EXCHANGE - IN VITRO CHROMOSOMAL EFFECT STUDIES, NON-HUMAN: NEGATIVE.

SEE DEHYDROACETIC ACID. SODIUM SALT HAS SIMILAR TOXICITY /AS DEHYDROACETIC ACID/. ... AT HIGH DOSAGE LEVELS MONKEYS SHOWED ANOREXIA, VOMITING, WEAKNESS, STUPOR, ATAXIA, & CONVULSIONS /AFTER INGESTION/. /DEHYDROACETIC ACID/

SODIUM DEHYDROACETATE EXTENDED THE SHELF-LIFE OF STRAWBERRY CULTIVARS, PARTICULARLY THOSE WITH POOR HOLDING CAPACITY BY DECREASING RESPIRATION DUE EITHER TO FUNGICIDAL PROPERTY OF COMPD OR TO DIRECT INHIBITORY EFFECT ON RESPIRATORY ENZYMES. A 0.5% SOLN RETARDED RIPENING.

1 MG/ML SODIUM DEHYDROACETATE INHIBITED GROWTH OF ASPERGILLUS, PENICILLIUM, MUCOR, BOTRYTIS CINEREA, RHIZOPUS, PAECILOMYCES VARIOTI, AND FUSARIUM OXYSPORUM IN VITRO. IT INHIBITED RESP OF ASPERGILLUS NIGER AND PREVENTED GERMINATION, SWELLING AND INCORPORATION OF PROTEIN AND NUCLEIC ACID PRECURSORS BY ITS SPORES. IT COMPLETELY SUPPRESSED BOTH GROWTH AND RESP OF SACCHAROMYCES CEREVISIAE.

For more Non-Human Toxicity Excerpts (Complete) data for SODIUM DEHYDROACETATE (8 total), please visit the HSDB record page.

Antidote and Emergency TreatmentSEE DEHYDROACETIC ACID. THE CONTROL OF CONVULSIONS BY BARBITURATES WAS LIFE-SAVING IN EXPERIMENTAL POISONINGS. /DEHYDROACETIC ACID/

규제 정보

FDA Requirements121.1089. Limitations: Preservative for cut or peeled squash; 65 ppm max (expressed as dehydroacetic acid) remaining in or on prepared squash; product specifications applied.

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
UP8225000
독성
LD50 orally in Rabbit: 500 mg/kg
HS 번호
29322980
risk_code
22
hazard_code
Xn
safety_code
24/25
기존화학 물질
KE-00124
자연 발화 온도
360 °C
Hazard Classifications
Acute Tox. 4 Oral
스토리지 클래스
13 - Non Combustible Solids
유해 물질 데이터
4418-26-2(Hazardous Substances Data)

Microbicides, effective in greenhouses, contained sorbic and dehydroacetic acids, plus their salts.

A hygienic prepn for the prevention of growth of bacteria in footwear and clothing contained sodium dehydroacetate (0.5%) and tetradecyldimethylbenzylammonium chloride (0.05%).

A composition containing one or more of dehydroacetic acid, sorbic acid, and their salts and one or more of trimethyl-type and benzyl-type surfactants is used as a microbicide and industrial preservative.

A composition containing one or more of dehydroacetic acid or its salts and (or) one or more of sorbic acid or its salts, and one or more of C8-18 alkylamines or their salts is used as an industrial preservative and fungicide.

응용 분야 · 3건

개요Sodium dehydroacetate is the sodium salt of dehydroacetate. It is mainly used as a new generation food preservative and food additive, being used extensively in sauce, fruit, bread, cake, moon cake, margarine and beverage. Sodium dehydroacetate (DHA-S) has a wide spectrum of antimicrobial activity that accounts for its use in cosmetic products as a preservative and antimicrobial agent. It is effective in the treatment of both bacteria and fungi. It is also a kind of anticoagulant agent through depleting the blood level of vitamin K.

용도sodium dehydroacetate is a preservative against bacteria and fungi that is used at concentration levels of 1.0 percent or less. It is useful in combination with parabens. It may cause skin irritation.

일반 설명White powder. Used as a fungicide, plasticizer, toothpaste, preservative in food.

상·하류 제품 정보

상류 원료

다이하이드로아세트 산중탄산나트륨(중조)
추가 설명 · 3건

순도시험(1) 용상 : 이 품목 0.5g을 물 10mL에 녹일 때, 그 액은 무색이어야 한다. (2) 유리알칼리 : 이 품목 1g을 새로 끓여서 식힌 물 20mL에 녹이고 페놀프탈레인시액 2방울을 가할 때, 홍색을 나타내어도 그 색은 0.1N 황산 0.3mL를 가할 때 없어져야 한다. (3) 염화물 : 이 품목 1g을 물 30mL에 녹이고 잘 흔들어 섞으면서 묽은질산 9.5mL를 적가하고 여과한 다음 물로 씻고 그 씻은 액을 여액에 합쳐 이를 시험용액으로 하여 염화물시험법에 따라 시험할 때, 그 양은 0.01N 염산 0.3mL에 대응하는 양 이하이어야 한다. (4) 황산염 : 이 품목 1g을 물 30mL에 녹이고 잘 흔들어 섞으면서 묽은염산 3mL를 적가하고 여과한 다음 물로 씻고 그 씻은 액을 여액에 합쳐 이를 시험용액으로 하여 황산염시험법에 따라 시험할 때, 그 양은 0.01N 황산 0.3mL에 대응하는 양 이하이어야 한다. (5) 비소 : 이 품목을 비소시험법에 따라 시험할 때, 그 양은 4.0ppm 이하이어야 한다. (6) 납 : 이 품목 5.0g을 취하여 원자흡광광도법 또는 유도결합플라즈마발광광도법에 따라 시험할 때, 그 양은 2.0ppm 이하이어야 한다. (7) 황산정색물 : 이 품목 0.3g을 취하여 황산정색물시험법에 따라 시험할 때, 그 색은 비색표준용액 C보다 진하여서는 아니 된다.

확인시험(1) 이 품목의 수용액(1→100) 2mL에 주석산칼륨나트륨시액 3방울 및 강초산제이동시액 2방울을 가하여 흔들어 섞으면 백색을 띤 자색의 침전이 생긴다. (2) 이 품목 0.1g에 물 1mL, 살리실알데히드시액 3～5방울 및 수산화나트륨용액(1→2) 0.1mL를 가하여 수욕 중에서 가열하면 적색을 나타낸다. (3) 이 품목은 확인시험법 중 나트륨염의 반응을 나타낸다. (4) 이 품목 0.5g을 물 100mL에 녹이고 묽은염산 1mL를 가하여 생성한 침전을 흡인여과 하여 물 10mL로 잘 씻고 75～80℃에서 4시간 건조한 후 융점을 측정할 때, 그 융점은 109～112℃이어야 한다.

정량법이 품목 약 0.4g을 정밀히 달아 빙초산(비수적정용) 50mL를 가하고 0.1N 과염소산용액으로 적정한다(지시약 : α-나프톨벤제인시액 10방울). 종말점은 액의 갈색이 녹색으로 변하는 점으로 한다.0.1N 과염소산용액 1mL ＝ 19.01mg C8H7O4Na