기본 정보
- 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 acidDTXSID1040790CHEBI:84896DTXSID2027963
이름 더 보기
이소스테아린산isostearicIsostearinsure16-methyl-heptadecanoicaciISOSTEARIC ACID MIXED ISOMERSHeptadedecanoicacid,16-Methyl
RefChem:79038EMERSOL 873DTXCID507963220-336-3ISOSTEARIC ACID16-methyl-heptadecanoic acid16-methyl margaric acidMFCD00044082
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; Cleansing; Binding; Surfactant
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)
- 물리적 상태
- 액체
- 색상
- Colorless to light yellow
- 냄새
- 독특한 냄새
- 안정성
- 안정적인. 타기 쉬운. 염기, 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 계면활성제 - 세정결합제세척제계면활성제 - 유화제
- InChI
- InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
- InChIKey
- XDOFQFKRPWOURC-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCCCCCCCCCCCCCC(C)C
- LogP
- 7.674 · 7.674 (est)
화학적 성질
solid
안전 및 규제
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)
Status: Active Update: 09-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13713
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...
Safe for use in cosmetics, with qualifications
안전 데이터
- wgk
- 3
- rtecs
- MI3875000
- 기존화학 물질
- KE-24141
- 스토리지 클래스
- 11 - Combustible Solids
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; Cleansing; Binding; Surfactant
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
공급사50 곳
北京华美互利生物化工010-56205725 · [email protected]
江西益众化工有限公司15307925109 15350027073 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
上海比阳实业有限公司+86-21-52699951; +8613917686115 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
清宁生物（江苏博泉生物科技有限公司）19352250998 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
江苏豪隆化工有限公司0513-89083520 13328092525 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
南通合润生物科技有限公司18362409333 · [email protected]
吉良化学21-62165282 · [email protected]
上海比阳实业有限公司+86-15021878111 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [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]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
武汉沃轩科技有限公司13322067656 · [email protected]
西安天广源生物科技有限公司+86-029-86333380 +86-18829239519 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海前衍生物科技有限公司02781293128 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北鑫杰成化工科技有限公司18008658050 18008658050 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
河北克拉维尔生物科技有限公司19930503252 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
武汉弘德悦欣医药科技有限公司027-83850116 18164090116 · [email protected]
추가 설명
정의ChEBI: A methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16.
관련 반응
14건
연결된 노트
불러오는 중…