CAS 617-73-2 Hydroxycaprylic Acid (HCID 94180)

이름 및 식별자

우선 이름: Hydroxycaprylic Acid
IUPAC: 2-hydroxyoctanoic acid
현지명: 하이드록시카프릴릭애씨드
영어명: 2-Hydroxycaprylic acid
분자식: C8H16O3
분자량: 160.21

이름 및 동의어

2-Hydroxyoctanoic acid617-73-22-Hydroxycaprylic acidhydroxycaprylic acidOctanoic acid, 2-hydroxy-alpha-Hydroxycaprylic acidalpha-Hydroxyoctanoic acidDL-2-Hydroxyoctanoic acidDL-2-Hydroxycaprylic acid.alpha.-Hydroxycaprylic acid0R6X0G0S8A.alpha.-Hydroxy-n-caprylic acid

이름 더 보기

하이드록시카프릴릭애씨드Hydroxyoctanoic acid2-HYDROXY-N-OCTANOIC ACIDHSDB 83132-hydroxyoctanoate2-hydroxyoctanoicaciA-HYDROXYCAPRYLIC ACID

EINECS 210-524-3NSC 189703NSC-189703alpha-Hydroxy-n-caprylic acidCHEBI:86543DTXSID80862300alpha-HCA acidRefChem:789453

데이터베이스 식별자

CAS: 617-73-2
PubChem CID: 94180
DTXSID: DTXSID80862300
ChEMBL: CHEMBL4447980
ChEBI: CHEBI:86543
UNII: 0R6X0G0S8A
EC Number: 210-524-3
Nikkaji: J94.836E

물성

구조 계산 물성

XLogP: 2
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 112

실험 및 물리화학적 성질

Solubility927 mg/mL

Melting Point70 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 66 · 66-68 °C
끓는 점: 226.12 °C · 226.12°C (rough estimate)
밀도: 1.0227 · 1.0227 (rough estimate)
굴절률: 1.431 · 1.4310 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.86 · 3.86±0.21(Predicted)
색상: 흰색에서 황백색까지
BRN: 1760638 · 1760638
화장품 원료 기능: 피부 컨디셔닝
InChI: 1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
SMILES: CCCCCCC(O)C(O)=O
LogP: 1.96 · 1.960 (est)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationOctanoic acid, 2-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

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...Hydroxycaprylic Acid...

Safe for use in cosmetics, with qualifications

규제 정보

Regulatory InformationOctanoic acid, 2-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.