CAS 1679-53-4 10-Hydroxydecanoic Acid (HCID 74300)

기본 정보

CAS: 1679-53-4
표준 SMILES: O=C(O)CCCCCCCCCO
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
분자식: C10H20O3
평균 분자량: 188.26 g/mol
단동위원소 질량: 188.1412445

개요

10-hydroxycapric acid is a 10-carbon, -hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy-medium-chain fatty acid and a straight-chain saturated fatty acid. It is functionally related to a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate.

이름 및 식별자

우선 이름: 10-Hydroxydecanoic Acid
IUPAC: 10-hydroxydecanoic acid
현지명: 10-하이드록시데카노익애씨드
영어명: 10-Hydroxydecanoic acid
분자식: C10H20O3
분자량: 188.26

이름 및 동의어

10-Hydroxydecanoic acid1679-53-410-hydroxycapric acid10-hydroxy-decanoic acidNP03XO416BNSC-15139CHEBI:17409DTXSID10168428RefChem:7753310HDA CPD10-HDAA CPDDTXCID5090919

이름 더 보기

10-하이드록시데카노익애씨드10-하이드록시데칸산10-hydroxycapricaci10-Hydroxycapricacid1-Hydroxydecanoic acid10-HYDROXY-DECYLIC ACID10-HYDROXYDECANOIC ACID 95%10-Hydroxydecanoic acid, 95+%E－10－hydroxy－2－decylennic acid

216-848-110-HydroxydecanoateDecanoic acid, 10-hydroxy-10-HydroxydecanoicAcidMFCD00010510NSC 1513910-hydroxy capric acidCHEMBL4519263

데이터베이스 식별자

CAS: 1679-53-4、27925-00-4
PubChem CID: 74300
DTXSID: DTXSID10168428
ChEMBL: CHEMBL4519263
ChEBI: CHEBI:17409

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 9
무거운 원자 수: 13
형식 전하: 0
복잡도: 123

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

CosmeticsCosmetic ingredients (10-Hydroxydecanoic Acid) -> CIR (Cosmetic Ingredient Review)

Collision Cross Section · 2건

151 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

151.2 Å² [M+Na]+

물리화학적 성질

녹는점: 75 · 75-77 °C (lit.)
끓는 점: 330.8 · 330.8±15.0 °C(Predicted)
밀도: 1.013 · 1.013±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.78 · 4.78±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
화장품 원료 기능: 피부 컨디셔닝
InChI: InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 82.1% (23 of 28) of all reports.

Warning

H315 (17.9%): 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 28 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (17.9%)

독성 정보

Toxicity Summary · 2건

The CIR Expert Panel concluded that the following ingredients are safe in the present practices of use and concentration described in the safety assessment when formulated to be non-irritating and non-sensitizing, which may be based on a QRA...10-Hydroxydecanoic Acid...

Safe for use in cosmetics, with qualifications

안전 데이터

wgk: 3
HS 번호: 2918199890
hazard_code: Xi
기존화학 물질: KE-20437
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesCIR ingredient: 10-Hydroxydecanoic Acid

응용 분야 · 2건

용도10-Hydroxydecanoic acid is suitable for use in a study on Novozym 435-catalyzed condensation polymerization of cis-9,10-epoxy-18-hydroxyoctadecanoic acid and its comparison with corresponding polymerization of 10-hydroxydecanoic acid.

일반 설명10-Hydroxydecanoic acid (10-HDA) is a saturated fatty acid of hydroxy-trans-2-decenoic acid (10H2DA). Its molecule has two functional groups (-OH and -COOH). It has been reported to prevent the lipopolysaccharide-induced NO production in murine macrophages. 10-HDA has been extracted from royal jelly obtained from honeybees (Apis mellifera) and exhibits estrogenic action. Its polymerization with the polyethylene glycol-modified lipase in a transparent benzene solution has been reported to proceed by the formation of ester linkage.