아이소옥틸티오글라이콜레이트

Isooctyl Thioglycolate

HCID 34306CAS 106-76-3

기본 정보

표준 SMILES
CC(C)CCCCCOC(=O)CS
InChIKey
RZBBHEJLECUBJT-UHFFFAOYSA-N
분자식
C10H20O2S
평균 분자량
204.33 g/mol
단동위원소 질량
204.11840105

이름 및 식별자

우선 이름
Isooctyl Thioglycolate
IUPAC
6-methylheptyl 2-sulfanylacetate
현지명
아이소옥틸티오글라이콜레이트
영어명
ISOOCTYL THIOGLYCOLATE
분자식
C10H20O2S
분자량
204.33

이름 및 동의어

ISOOCTYL THIOGLYCOLATE25103-09-7Isooctyl mercaptoacetateAcetic acid, mercapto-, isooctyl esterIsooctyl 2-mercaptoacetate3404M9ZDTBHSDB 2704Mercaptoacetic acid, isooctyl esterNSC 9590EINECS 246-613-9Acetic acid, 2-mercapto-, isooctyl esterAI3-26088
이름 더 보기
아이소옥틸티오글라이콜레이트IOTGNsc9590IOTG(TM)IsooctylThioglycoalteISOOCTYLTHIOGLYCOLLATEIsooctylmercaptoacetatisooctylmercaptoacetateiso-Octylmercaptoacetate6-Methylheptyl sulfanylacetate
EC 246-613-9NSC-9590ISOOCTYL THIOGLYCOLATE [HSDB]ISOOCTYL ALCOHOL, MERCAPTOACETATEBUTYLDODECYLTIN BIS(ISOOCTYLTHIOGLYCOLATE)DTXSID1027841RefChem:792027ISOOCTYL THIOGLYCOLATE [INCI]

데이터베이스 식별자

CAS
106-76-3、25103-09-7
PubChem CID
34306
DTXSID
DTXSID20274221
ChEMBL
CHEMBL1889775
UNII
3404M9ZDTB
EC Number
246-613-9
Nikkaji
J71.008C

물성

구조 계산 물성

XLogP
3.6
극성 표면적
27.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
8
무거운 원자 수
13

실험 및 물리화학적 성질

OdorFaint fruity odor
Density · 2건

0.9736 @ 25 °C

Density: 1.04 kg/l @ 20 °C

Color/Form · 3건

Clear, water-white liquid

Water-white liquid

Colorless or pale yellow liquid

Boiling Point · 2건

125 °C @ 17 mm Hg

BP: 80-88 °C (6 kPa)

DecompositionWhen heated to decomposition it emits toxic fumes of sulfoxides.
Refractive IndexIndex of refraction: 1.4606 @ 21 °C

물리화학적 성질

녹는점
-50 °C · <-50°C
끓는 점
96 °C · 96°C
밀도
0 · 0,97 g/cm3
증기압
3.1 Pa · 3.1Pa at 20℃
굴절률
1.459 to · 1.4590 to 1.4640
인화점
133 °C · 133°C

화학적 성질

Water-white liquid; faint fruity odor. Combustible.

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (85.3%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (84.9%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (14.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H400 (84.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (51.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard];H412 (15.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 258 reports by companies from 11 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 Information · 4건

Chemical: Acetic acid, mercapto-, isooctyl ester

Acetic acid, 2-mercapto-, isooctyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-mercapto-, isooctyl ester 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: 04-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1906

Acetic acid, mercapto-, isooctyl ester: 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.

Other Safety InformationIMAP assessments - Alkyl mercaptoacetates (C8): Human health tier II assessment
Hazards Summary · 1건

Causes hypotension in rats and rabbits (IV administration); Emergency treatment: Thioglycolates; The highly alkaline thioglycolates cause both irritant and allergic contact dermatitis in hairdressers; [HSDB] Classified by European Commission as not irritating; Not sensitizing in guinea pig maximization test; [IUCLID] May cause irritation; [Aldrich MSDS] See Glyceryl monothioglycolate.

Hazard Classes and Categories · 2건

Acute Tox. 4 (85.3%);Skin Sens. 1 (84.9%);Eye Irrit. 2 (14.7%);Aquatic Acute 1 (84.9%);Aquatic Chronic 1 (51.6%);Aquatic Chronic 3 (15.1%)

Acute toxicity - category 4;Skin sensitisation - category 1

Hazardous Reactivities and IncompatibilitiesCAN REACT VIGOROUSLY WITH OXIDIZERS.

안전 및 보호

Exposure Control and Personal Protection2.0 [mg/m3], inhalable fraction[German Research Foundation (DFG)]
Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

독성 정보

Toxicity Summary · 2건

Based on the available data, the CIR Expert Panel concluded that ... Isooctyl Thioglycolate is safe for use in hair straighteners, permanent waves, tonics, dressings, and so forth, wave sets, other non-coloring hair products, and hair dyes and colors, as described in this safety assessment, at concentrations up to 15.2% (as Thioglycolic Acid). Hairdressers should avoid skin contact and minimize consumer skin exposure.

Safe for use in cosmetics, with qualifications

TSCA Test Submissions · 1건

In a subchronic toxicity study, male and female day old Leghorn chicks (5/sex/group) were exposed to isooctyl mercaptoacetate (as a 10% solution in corn oil) once daily for 14 consecutive days. Dose levels of 0.10, 0.18, 0.25, 0.28, and 0.50 ml/kg resulted in the deaths of 0, 1, 2, 5, and 10 birds, respectively (the table reporting the sex of the victims was not included on the document fiche). The LD1 is 0.13 (0.07 to 0.23) ml/kg, the LD50 is 0.28 (0.22 to 0.35) ml/kg, and the LD99 is 0.58 ml/kg (0.33 to 1.0) ml/kg. Several of the birds which died during the study exhibited a loss of equilibrium on the day preceding death; otherwise the chicks appeared normal throughout the study. No statistically significant differences were observed in the final body weights between any of the groups except the highest-dose level group for which no final average weight was obtained due to 100% mortality. Since no gross pathological abnormalities were observed in any of the birds, no histopathological examinations were conducted.

Non-Human Toxicity Excerpts · 1건

BLOOD PRESSURE EFFECT STUDIED IN RABBITS, RATS, & DOGS FOLLOWING IV ADMIN. THIOGLYCOLIC ACID WAS HYPOTENSIVE IN RATS & RABBITS. THIS WAS MORE PRONOUNCED WITH ISOOCTYL THIOGLYCOLATE & EVEN MORE WITH 2-ETHYLHEXANOL. ALL ARE POTENTIALLY FATAL & AFFECT RESP & HEART RATE.

Non-Human Toxicity ValuesLD50 Rat oral 348 mg/kg

규제 정보

Regulatory Information · 4건

Chemical: Acetic acid, mercapto-, isooctyl ester

Acetic acid, 2-mercapto-, isooctyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-mercapto-, isooctyl ester 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: 04-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1906

Acetic acid, mercapto-, isooctyl ester: 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.

안전 데이터

tsca
TSCA listed
rtecs
AI7300000
ridadr
2810
독성
rabbit,LDLo,oral,1200mg/kg (1200mg/kg),Journal of Economic Entomology. Vol. 48, Pg. 139, 1955.
HS 번호
29309090
risk_code
22

화학 및 산업

용도 및 제조

Uses · 4건

CIR ingredient: Isooctyl Thioglycolate

Used in antioxidants, fungicides, oil additives, plasticizers, insecticides, stabilizers, and polymerization modifiers; Also used as a stabilizer (tin-sulfur compounds) and stripping agent (polysulfide rubber); [Hawley]

Farming (Pesticides) [Category: Industry]

Antioxidants, fungicides, oil additives, plasticizers, insecticides, stabilizers, polymerization modifiers, stabilizer in tin-sulfur compounds, stripping agent for polysulfide rubber.

U.S. Production2023: 11,551 lb;2022: 17,531 lb;2021: 30,742 lb;2020: 18,505 lb
Consumer UsesChain transfer agent
Industry UsesChain transfer agent
Methods of ManufacturingIsoctanol + thioglycollic acid (esterification)
Formulations/Preparations · 2건

Grade: 99% (min purity)

Sold water free.

응용 분야

용도Antioxidants, fungicides, oil additives, plasticizers, insecticides, stabilizers, polymerization modifiers, stabilizer in tin-sulfur compounds, stripping agent for polysulfide rubber.

공급사50 곳

山东玖玥生物科技有限公司15553333686
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

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3건

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