2-keto-L-Gulonic acid

HCID 102424CAS 342385-52-8

기본 정보

표준 SMILES: O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: VBUYCZFBVCCYFD-NUNKFHFFSA-N
분자식: C6H10O7
평균 분자량: 194.14 g/mol
단동위원소 질량: 194.04265265

이름 및 식별자

우선 이름: 2-keto-L-Gulonic acid
IUPAC: (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
영어명: 2-KETO-L-GULONIC ACID
분자식: C6H12O8
분자량: 212.15

이름 및 동의어

2-Keto-L-gulonic acid526-98-7L-xylo-Hex-2-ulosonic acidL-xylo-2-Hexulosonic acidL-sorbosonic acid(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acidL-Xylohexulosonic acid2-Oxo-l-gulonic acidL-KetoidonateL-sorbosonate2-Dehydro-L-idonateI49386U15C

이름 더 보기

Ascorbic acid impurity C CRS2-KETO-L-GULONIC ACID HYDRATE2-Keto-L-culonic acid2-Keto-L-gulonic acid H2O (1:x)2-Keto-L-gulonic acid hydrate,90%2-Keto-L-gulonic acid hydrateE chemL-xylo-2-Hexulosonicacid, hydrate (9CI)L-xylo-2-Hexulosonic acid, hydrate (1:?)(3S,4R,5S)-3,4,5,6-Tetrahydroxy-2-oxohexanoic acid xhydrate

DTXSID901031512CHEBI:36602RefChem:87760GlyTouCan:G17407TXDTXCID101516528G17407TX208-403-52-oxo-L-gulonate

데이터베이스 식별자

CAS: 342385-52-8、526-98-7
PubChem CID: 102424
DTXSID: DTXSID901031512
ChEBI: CHEBI:19543
UNII: I49386U15C
EC Number: 208-403-5、627-666-0
Nikkaji: J15.074F

물성

구조 계산 물성

XLogP: -2.9
극성 표면적: 135 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 13
형식 전하: 0
복잡도: 201

물리화학적 성질

녹는점: 159 · 159-162 °C
저장 조건: Hygroscopic, Refrigerator, under inert atmosphere
용해도: DMSO(약간 용해됨), 물(약간 용해됨)
물리적 상태: 고체
색상: 미색부터 페일 베이지까지
안정성: 흡습성
InChI: InChI=1/C6H10O7.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);1H2/t2-,3+,4-;/s3
InChIKey: AJDGHHWRQQMMDK-KORJBYCENA-N
SMILES: [C@@H](O)(C(=O)C(=O)O)[C@H](O)[C@@H](O)CO.O |&1:0,7,9,r|

화학적 성질

beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 39 reports by companies from 2 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 InformationStatus: Active Update: 05-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2059

Hazard Classes and Categories · 2건

Eye Irrit. 2 (50%)；Eye Irrit. 2 (50%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

규제 정보

Regulatory InformationStatus: Active Update: 05-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2059

안전 데이터

risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36

화학 및 산업

응용 분야 · 1건

용도L-xylo-2-Hexulosonic Acid Hydrate is the direct precursor of vitamin C (A786990); a physiological antioxidant and coenzyme for a number of hydroxylation reactions. Required for collagen synthesis and widely distributed in plants and animals. Inadequate intake results in deficiency syndromes such as scurvy. Also used as an antimicrobial and antioxidant in foodstuffs.