기본 정보
- 표준 SMILES
CC(C)CCCCCCCCCC(=O)O- InChIKey
SIOLDWZBFABPJU-UHFFFAOYSA-N- 분자식
- C13H26O2
- 평균 분자량
- 214.34 g/mol
- 단동위원소 질량
- 214.19328007
개요
Isotridecanoic acid is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isotridecanoate.
이름 및 식별자
- 우선 이름
- Isotridecanoic acid
- IUPAC
- 11-methyldodecanoic acid
- 영어명
- 11-METHYLDODECANOIC ACID
- 분자식
- C13H26O2
- 분자량
- 214.34
이름 및 동의어
Isotridecanoic acid11-Methyldodecanoic acid11-methyllauric acid25448-24-2EINECS 246-997-8C13:0 isoiso-C13:013:0 isoDTXSID1067099CHEBI:77359i13:0RefChem:792380
이름 더 보기
Dodecanoic acid, 11-methyl-11-Methyldodecanoic acid, Isotridecanoic acid
DTXCID1037305246-997-8633-481-65681-98-111-METHYLDODECANOICACID11-methyl-dodecanoic acid11-?Methyldodecanoic AcidIsoundecylic acid
데이터베이스 식별자
- CAS
25448-24-2、5681-98-1- PubChem CID
- 33002
- DTXSID
DTXSID1067099- ChEBI
CHEBI:77359- UNII
- 5YSZ6ZYK4L
- EC Number
- 246-997-8、633-481-6
- Nikkaji
- J426.796F
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 153
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Collision Cross Section153.22 Ų [M-H]- [CCS Type: TIMS; Method: single field calibrated]
물리화학적 성질
- 녹는점
- 40.5 · 40.5-41 °C
- 끓는 점
- 174 °C · 174 °C(Press: 11 Torr)
- 밀도
- 0.9 · 0.900±0.06 g/cm3(Predicted)
- 저장 조건
- 20 °C · −20°C
- 산도 계수 (pKa)
- 4.78 · 4.78±0.10(Predicted)
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Chemical: Isotridecanoic acid
Isotridecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isotridecanoic acid: Human health tier I assessment
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
화학 및 산업
용도 및 제조
General Manufacturing InformationIsotridecanoic acid: INACTIVE
공급사20 곳
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
Dalian Ruiying Technology Co., Ltd.+86-0411-86907150 +86-15940963210 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
南京奇实生物科技有限公司19822610310 · [email protected]
大连锐盈科技有限公司0411-86907150 15940963210 · [email protected]
Aladdin Scientific[email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
广东胜克生化科技股份有限公司18925113981 18925113981 · [email protected]
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