rac-(R*)-12-ヒドロキシステアリン酸

rac-(12R*)-12-ヒドロキシステアリン酸 · rac-(R*)-12-ヒドロキシステアリン酸 · DL-12-ヒドロキシステアリン酸 · 12-HYDROXYOCTADECANOIC ACID · dl-12HSA · LEMOSOL COAGULANT · 12-HYDROXYSTEARIC ACID · DL-12-HYDROXYSTEARIC ACID

https://huagongshe.com/ja/chemical/7789

識別子と物理属性

CAS No.	106-14-9
分子式	C18H36O3
平均分子量	300.5 g/mol
単同位体質量	300.26644501 g/mol
SMILES	CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIKey	ULQISTXYYBZJSJ-UHFFFAOYSA-N
PubChem CID	7789
ChEMBL	CHEMBL292352
ChEBI	CHEBI:85208
EC No.	203-366-1
DTXSID	DTXSID8026725
現地名	rac-(R*)-12-ヒドロキシステアリン酸

化学・物理的性質

XLogP	6.5
極性表面積	57.5
水素結合供与体数	2
水素結合受容体数	3
回転可能結合数	16
重原子数	21
形式電荷	0
複雑度	229
Color/Form	Crystals from alcohol
溶解度	Soluble in alcohol, ether, chloroforminsoluble in water
融点	82 °C74-76 °C(lit.)
Physical Description	Dry PowderOther SolidLarge CrystalsLiquid[HSDB] White powder[MSDSonline]
Collision Cross Section	179.1 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Calculation: Single FieldDataset: Oxylipins]178.9 Å² [M-H]- [CCS Type: DTDataset: TOXCASTSource Identifier: DTXSID8026725]191.0 Å² [M+Na]+ [CCS Type: DTIonization: ESI+
Other Experimental Properties	A C18 straight chain fatty acid with an -OH group attached to the carbon chaincombustible
貯蔵条件	−20°C
安定性	安定。可燃性。強力な酸化剤とは相容れない。
InChI	InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
InChIKey	ULQISTXYYBZJSJ-UHFFFAOYSA-N
SMILES	C(O)(=O)CCCCCCCCCCC(O)CCCCCC
CAS データベース	36377-33-0(CAS DataBase Reference)

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 60.2% (305 of 507) of all reports.WarningH315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (17.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (17.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H400 (22.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 507 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 305 of 507 reports by companies.There are 7 notifications provided by 202 of 507 reports by companies with hazard statement code(s).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.
規制情報	Chemical: Octadecanoic acid, 12-hydroxy-Octadecanoic acid, 12-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octadecanoic acid, 12-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 01-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15245Octadecanoic acid, 12-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	IMAP assessments - Octadecanoic acid, 12-hydroxy-: Human health tier I assessmentIMAP assessments - Octadecanoic acid, 12-hydroxy-: Environment tier I assessment
有害性の概要	Emergency treatment: Laxatives/stimulants[HSDB] May cause irritation