이소스테아린산
16-Methylheptadecanoic Acid
기본 정보
- CAS
2724-58-5- 표준 SMILES
CC(C)CCCCCCCCCCCCCCC(=O)O- InChIKey
XDOFQFKRPWOURC-UHFFFAOYSA-N- 분자식
- C18H36O2
- 평균 분자량
- 284.5 g/mol
- 단동위원소 질량
- 284.27153039
개요
16-methylheptadecanoic acid is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is functionally related to a heptadecanoic acid.
이름 및 식별자
- 우선 이름
- 16-Methylheptadecanoic Acid
- IUPAC
- 16-methylheptadecanoic acid
- 현지명
- 이소스테아린산
- 영어명
- Isostearic acid
- 분자식
- C18H36O2
- 분자량
- 284.48
이름 및 동의어
Isooctadecanoic acid16-METHYLHEPTADECANOIC ACID2724-58-530399-84-9Heptadecanoic acid, 16-methyl-LZM5XA0ILLUNII-LZM5XA0ILLEINECS 220-336-316-methylmargaric acidEMERSOL 873DTXSID1040790CHEBI:84896
이름 더 보기
이소스테아린산isostearicIsostearinsure16-methyl-heptadecanoicaciISOSTEARIC ACID MIXED ISOMERSHeptadedecanoicacid,16-Methyl
DTXSID2027963RefChem:79038DTXCID507963220-336-3ISOSTEARIC ACIDPrisorine 350916-methyl-heptadecanoic acidDSSTox_CID_7963
데이터베이스 식별자
- CAS
2724-58-5、30399-84-9- PubChem CID
- 21859
- DTXSID
DTXSID1040790- ChEMBL
CHEMBL1865303- ChEBI
CHEBI:84896- UNII
- LZM5XA0ILL
- EC Number
- 220-336-3、250-178-0
- Nikkaji
- J249.982G
물성
구조 계산 물성
- XLogP
- 7.2
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 211
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Cosmetics
Cosmetic ingredients (Isostearic Acid) -> CIR (Cosmetic Ingredient Review)
Emulsifying; Binding; Surfactant; Cleansing
SpringerMaterials PropertiesCrystal structure
Melting Point69.5 °C
Physical Description
Liquid; Other Solid; Liquid; CBI
Solid
Collision Cross Section177.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1040790]
물리화학적 성질
- 녹는점
- 67.8 · 67.8-68.5 °C
- 끓는 점
- 369.53 °C · 369.53°C (estimate)
- 밀도
- 0.89 g/mL · 0.89 g/mL at 25 °C(lit.)
- 굴절률
- 1.444 · 1.4440 (estimate)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 4.78 · 4.78±0.10(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (111 of 148) of all reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 148 reports by companies from 4 notifications to the ECHA C&L Inventory.
This chemical does not meet GHS hazard criteria for 100% (11 of 11) of all reports.
유해성 정보
Regulatory Information
Chemical: Heptadecanoic acid, 16-methyl-
Chemical: Isooctadecanoic acid
Isooctadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isooctadecanoic acid 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)
REACH registered substance: Isooctadecanoic acid (EC: 250-178-0)
Heptadecanoic acid, 16-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Isooctadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isooctadecanoic acid: Environment tier I assessment
Hazard Classes and Categories
Skin Irrit. 2 (25%)
Not Classified
독성 정보
Toxicity Summary
The CIR Expert Panel concluded that the following ingredients are safe in the present practices of use andconcentration described in the safety assessment when formulated to be non-irritating and non-sensitizing, which may be basedon a QRA...Isostearic Acid...
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesCIR ingredient: Isostearic Acid
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesSurface modifier
Industry UsesNot Known or Reasonably Ascertainable
Household ProductsInformation on 1 consumer products that contain Isooctadecanoic acid in the following categories is provided:
Use ClassificationCosmetics -> Emulsifying; Binding; Surfactant; Cleansing
General Manufacturing Information
Computer and Electronic Product Manufacturing
Isooctadecanoic acid: ACTIVE
응용 분야
용도Isostearic acid (16-Methylheptadecanoic acid) is used in the synthesis of methyl-branched poly(hydroxyalkanoate)s, biosurfactants and silver nanoparticles.
상·하류 제품 정보
상류 원료
관련 반응
14건
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