2-Hydroxyhexadecanoic acid

HCID 92836CAS 2398-34-7

기본 정보

표준 SMILES: CCCCCCCCCCCCCCC(O)C(=O)O
InChIKey: JGHSBPIZNUXPLA-UHFFFAOYSA-N
분자식: C16H32O3
평균 분자량: 272.42 g/mol
단동위원소 질량: 272.23514488

개요

2-hydroxyhexadecanoic acid is a 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxypalmitic acid. It is a conjugate acid of a 2-hydroxyhexadecanoate.

이름 및 식별자

우선 이름: 2-Hydroxyhexadecanoic acid
IUPAC: 2-hydroxyhexadecanoic acid
영어명: 2-HYDROXYHEXADECANOIC ACID
분자식: C16H32O3
분자량: 272.42

이름 및 동의어

2-Hydroxyhexadecanoic acid2-Hydroxypalmitic acid764-67-0alpha-Hydroxypalmitic acidB5R9PI06KDNSC-2097CHEBI:65101RefChem:473478212-129-1MFCD00014343Hexadecanoic acid, 2-hydroxy-2-hydroxy-hexadecanoic acid

이름 더 보기

Hydroxypalmiticacid2-HYDROXY C16:0 ACID2-hydroxypalmiticaciHYDROXYPALMITIC ACID, 2-2-HydroxypalmiticAcid>dl-A-hydroxypalmitic acid

C16H32O310067-06-8DL-alpha-Hydroxypalmitic acid2-hydroxy palmitic acid.alpha.-Hydroxypalmitic acid(+/-)-2-hydroxyhexadecanoic acidUNII-B5R9PI06KD2-HYDROXYHEXADECANOICACID

데이터베이스 식별자

CAS: 2398-34-7、764-67-0
PubChem CID: 92836
DTXSID: DTXSID601365160
ChEBI: CHEBI:65101
UNII: B5R9PI06KD
EC Number: 212-129-1
Nikkaji: J193.129F

물성

구조 계산 물성

XLogP: 6.4
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 14
무거운 원자 수: 19
형식 전하: 0
복잡도: 204

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 86 °C · 86 °C
끓는 점: 405.5 · 405.5±18.0 °C(Predicted)
밀도: 0.955 · 0.955±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: very faint turbidity in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 3.86 · 3.86±0.21(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKey: JGHSBPIZNUXPLA-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCCCC(O)C(O)=O
LogP: 6.21 · 6.210 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2918.19.9000
기존화학 물질: KE-20786
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Hydroxyhexadecanoic Acid is used in the investigation of role of hypoxia in mechanism of action of elisidepsin which reduces drug efficiency by inhibiting hydroxylation and altering structure of lipid rafts in human SKBR-3, MCF-7, MDA-MB-453 cell lines. Also used in the studies on the antiviral activity of hydroxy fatty acids.