Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
산토녹스
4,4""-티오비스(6-삼차-부틸-메타-크레졸) · 4,4`-티오비스(3-메틸-6-t-부틸페놀) · 4,4'-티오비스(6-제3-부틸-m-크레졸) · 산토녹스 · 4,4'-티오비스(6-삼차-부틸-메타-크레졸) · 4,4'-티오비스(6-tert-부틸-m-크레졸) · Antioxidant 300 · Santonox
식별자 및 물리적 특성
| CAS No. | 57062-46-1 |
|---|---|
| 분자식 | C22H30O2S |
| 평균 분자량 | 358.5 g/mol |
| 단동위원소 질량 | 358.1966512 g/mol |
| SMILES | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C |
| InChIKey | HXIQYSLFEXIOAV-UHFFFAOYSA-N |
| PubChem CID | 7308 |
| ChEMBL | CHEMBL1526319 |
| EC No. | 202-525-2 |
| DTXSID | DTXSID4021341 |
| 현지명 | 산토녹스 |
화학 및 물리적 성질
| XLogP | 7.4 |
|---|---|
| 극성 표면적 | 65.8 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 25 |
| 형식 전하 | 0 |
| 복잡도 | 396 |
| Polymers | Plastics & Rubber -> Curing Agents (Aromatic)Plastics -> AntioxidantsPlastics -> Polyolefin-I |
| 냄새 | Slightly aromatic odor. |
| 밀도 | 1.1 at 77 °F (NTP, 1992) - Denser than waterwill sink1.101.10 @25 °C1.06~1.12g/cm3 |
| Color/Form | LIGHT GREY POWDERFINE WHITE CRYSTALSLight gray to tan powder. |
| 용해도 | less than 0.1 mg/mL at 64 °F (NTP, 1992)VERY SOL IN METHANOL (79%)SOL IN ACETONE (20%)SLIGHTLY SOL IN BENZENE (5%)VERY SLIGHTLY SOL IN WATER (0.08%)DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 인화점 | 420 °F (NTP, 1992)215 °C |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 녹는점 | 302 °F (NTP, 1992)150 °CSANTONOX R MELTING POINT: 161 °C160-165 °C |
| 증기압 | 6.3e-07 mmHg at 158 °F (NTP, 1992)0.0000006 mmHg0.001Pa at 20℃ |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | 4,4'-thiobis(6-tert-butyl-m-cresol) appears as white or light gray to tan powder. (NTP, 1992)Dry PowderLight-gray to tan powder with a slightly aromatic odor[NIOSH]Light-gray to tan powder with a slightly aromatic odor. |
| 끓는 점 | 460.94°C (rough estimate) |
| 굴절률 | 1.5200 (estimate) |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 10.76±0.36(Predicted) |
| 물리적 상태 | 미세한 흰색~회색 분말. |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 18°C에서 <0.01g/100mL |
| 안정성 | Stable under recommended storage conditions., Stable Under Recommended Storage C |
| InChI | 1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3 |
| InChIKey | HXIQYSLFEXIOAV-UHFFFAOYSA-N |
| SMILES | Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C |
| LogP(분배 계수) | 5.24 at 25℃ |
| NIST | 4,4'-Thiobis(3-methyl-6-t-butylphenol)(96-69-5) |
| EPA | 4,4'-Thiobis(6-tert-butyl-m-cresol) (96-69-5) |
화학적 성질
white to almost white crystals or crystalline
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.2% (2 of 807) of reports.WarningH317 (96.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 807 reports by companies from 23 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl-Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl- 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: 24-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16037Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 건강 유해성 | Excerpt from NIOSH Pocket Guide for 4,4'-Thiobis(6-tert-butyl-m-cresol): |
| 유해성 요약 | Liver toxicity observed in 2-year feeding studies of rodentsTwo patients had positive patch tests after developing contact dermatitis from latex gloves containing Santonox, but this was not confirmed in three other studies that found no evidence of skin sensitizationTLV Basis is respiratory tract irritation[ACGIH] A skin, eye, and respiratory tract irritant[CAMEO] |
| 반응성 그룹 | Sulfides, Organic |
| Special Reports | Toxicology & Carcinogenesis Studies of 4,4'-Thiobis(6-t-butyl-m-cresol) in F344/N Rats and B6C3F1 Mice (Feed Studies). Technical Report Series No. 435 (1994) NTIS Publication No. 95-225751 U.S. Department of Health and Human Services, National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC 27709 |
| Reactivity Profile | 4,4'-THIOBIS(6-TERT-BUTYL-M-CRESOL) may be sensitive to light. |
| Flammable Limits | Combustible Solid |
| Air and Water Reactions | Sensitive to base hydrolysis and may spontaneously oxidize in solution. (NTP, 1992). Insoluble in water. |
| NIOSH Recommendations | Recommended Exposure Limit: 10 Hr Time-Weighted Avg: 10 mg/cu m (total).Recommended Exposure Limit: 10 Hr Time-Weighted Avg: 5 mg/cu m (resp). |
| Hazard Classes and Categories | Skin Sens. 1 (96.5%)Specific target organ toxicity - Repeated exposure - Category 2 (liver)Acute toxicity (Oral) - Category 5 |
| Hazardous Reactivities and Incompatibilities | None reported |
| 소화 | Fires involving this compound can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.(General first aid procedures) |
| 비화재 누출 대응 | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Respirator Recommendations | Important additional information about respirator selection |
| Threshold Limit Values (TLV) | 1.0 [mg/m3], Inhalable particulate matter8 hr Time Weighted Avg (TWA): 10 mg/cu m. /4,4-Thiobis(6-tert-butyl-m-cresol)/Excursion Limit Recommendation: Excursions in worker exposure levels may exceed three times the TLV-TWA for no more than a total of 30 min during a work day, and under no circumstances should they exceed five times the TLV-TWA, provided that the TLV-TWA is not exceeded. /4,4-Thiobis(6-tert-butyl-m-cresol)/A4Not classifiable as a human carcinogen. /4,4-Thiobis(6-tert-butyl-m-cresol)/2008 Notice of Intended Changes: These substances, with their corresponding values and notations, comprise those for which (1) a limit is proposed for the first time, (2) a change in the Adopted value is proposed, (3) retention as an NIC is proposed, or (4) withdrawal of the Documentation and adopted TLV is proposed. In each case, the proposals should be considered trial values during the period they are on the NIC. These proposals were ratified by the ACGIH Board of Directors and will remain on the NIC for approximately one year following this ratification. If the Committee neither finds nor receives any substantive data that changes its scientific opinion regarding an NIC TLV, the Committee may then approve its recommendation to the ACGIH Board of Directors for adoption. If the Committee finds or receives substantive data that change its scientific opinion regarding an NIC TLV, the Committee may change its recommendation to the ACGIH Board of Directors for the matter to be either retained on or withdrawn from the NIC. Substance: 4,4-Thiobis(6-tert-butyl-m-cresol)Time Weighted Avg (TWA): 10.0 mg/cu mShort Term Exposure Limit (STEL): NoneNotations: A4Not classifiable as a human carcinogenMolecular Weight: 358.54TLV Basis: Liver damage, upper and lower respiratory irritation.1 mg/m³ (inhalable particulate matter) [2010] |
| Permissible Exposure Limit (PEL) | 15.0 [mg/m3](total dust), 5 mg/m3(respirable fraction)15 mg/m³ (total dust), 5 mg/m³ (respirable fraction)TWA 15 mg/m3 (total) TWA 5 mg/m3 (resp) See Appendix G |
| Protective Action Criteria (PAC) | 20 [mg/m3]77 [mg/m3]460 [mg/m3] |
| Recommended Exposure Limit (REL) | 10 mg/m³ (total), 5 mg/m³ (resp)TWA 10 mg/m3 (total) TWA 5 mg/m3 (resp) |
| Personal Protective Equipment (PPE) | Excerpt from NIOSH Pocket Guide for 4,4'-Thiobis(6-tert-butyl-m-cresol): |
| Immediately Dangerous to Life or Health (IDLH) | N.D. |
| 표적 장기 | Eyes, skin, respiratory system |
| 유해 작용 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| 노출 경로 | inhalation, ingestion, skin and/or eye contact |
| Signs and Symptoms | irritation eyes, skin, respiratory system |
| Ongoing Test Status | The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=96-69-5] |
| Carcinogen Classification | 4,4-Thiobis(6-Tert-Butyl-m-Cresol)TR-435: Toxicology and Carcinogenesis Studies of 4,4'-Thiobis(6-t-butyl-m-cresol) (CASRN 96-69-5) in F344/N Rats and B6C3F1 Mice (Feed Studies) (1994 )06/22/93No Evidence |
| Non-Human Toxicity Excerpts | THE LETHAL ORAL DOSE FOUND FOR RATS IS OF THE ORDER OF 5 G/KG BODY WEIGHTBEFORE DEATH THE ANIMALS SHOWED SIGNS OF GASTROENTERITIS (SEVERE DIARRHEA).RATS INGESTING DIETS CONTAINING 0.05% & 0.25% FOR 30 DAYS SHOWED NORMAL WT GAIN @ 0.05% LEVEL...BUT RETARDED WT GAIN & ENLARGED LIVERS @ 5-FOLD THIS LEVEL. /IN 90 DAY STUDIES NO TOXICITY/...RESULTED @ 0.005% LEVEL...BUT MALE RATS ON 0.05% DIET ATE & GREW SLIGHTLY LESS...NO PATHOLOGIC CHANGES WERE OBSERVABLE.SANTONOX (80 MG/KG/DAY) GIVEN ORALLY FOR 10 DAYS TO RATS BEGINNING ON 5TH DAY AFTER TRANSPLANTATION OF YOSHIDA SARCOMA ENHANCED TUMOR DEVELOPMENT. THIS EFFECT MAY BE OWING TO DIRECT INFLUENCE ON REDOX PROCESSES WITHIN TUMOR CELLS OR OF LOWERED RESISTANCE OF ORGANISM.4,4'-Thiobis(6-tert-butyl-m-cresol) was tested for mutagenicity in Salmonella/microsome preincubation assay using a protocol approved by the National Toxicology Program. A wide range of doses (0, 33, 100, 333, 1000, 3333, and 10,000 ug/plate) was tested in four Salmonella typhimurium strains (TA98, TA100, TA1535, and TA1537) in the presence and absence of Aroclor-induced rat or hamster liver S9. These tests were negative and the highest ineffective dose level tested (not causing the formation of a precipitate) in any Salmonella tester strain was 100 ug/plate.... CONCLUSIONS: Under the conditions of these 2-year feed studies, there was no evidence of carcinogenic activity of TBBC in male or female F344/N rats administered 500, l,000, or 2,500 ppm or in male or female B6C3F1, mice administered 250, 500, or 1,000 ppm. |
| Evidence for Carcinogenicity | A4Not classifiable as a human carcinogen. /4,4-Thiobis(6-tert-butyl-m-cresol)/ |
| National Toxicology Program Studies | ... Toxicology and carcinogenesis studies were conducted by administering 4,4'-thiobis(6-t-butyl-m-cresol) TBBC (99% pure) in feed to groups of male and female F344/N rats and B6C3F1 mice for ... 2 years. ... 2 YEAR STUDY IN RATS: ... Groups of 115 male and 75 female F344/N rats were fed diets containing 0, 500, 1,000, or 2,500 ppm TBBC for 2 years. Based on average daily feed consumption, these exposure levels resulted in a daily ingestion of TBBC of approximately 20, 40, or 100 mg/kg body weight for males and 20, 45, or 120 mg/kg body weight for females. 2 YEAR STUDY IN MICE: ... The doses selected for the 2 yr study were 250, 500, and 1,000 ppm. Groups of 80 male and 80 female mice were fed diets containing 0, 250, 500, or 1,000 ppm TBBC for 2 yr. Based on average daily feed consumption, these exposure levels resulted in the daily ingestion of approximately 30, 60, or 145 mg TBBC/kg body weight for males and 45, 110, or 255 mg TBBC/kg body weight for females. ... CONCLUSIONS: Under the conditions of these 2-year feed studies, there was no evidence of carcinogenic activity of TBBC in male or female F344/N rats administered 500, l,000, or 2,500 ppm or in male or female B6C3F1, mice administered 250, 500, or 1,000 ppm. |
| 직업 노출 등급(OEB) | B |
| 직업 노출 한계(OEL) | TWA: 10 mg/m3 (total) |
| 수질 위해 등급(WGK) | WGK 2 water endangering |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GP3150000 |
| 운송 번호(UN) | UN3077 |
| 독성 | LD50 orally in Rabbit: 2345 mg/kg |
| 관세 코드 | 29309070 |
| 위험 문구(R) | 36/37/38-50/53-43 |
| 위험 표시 | Xi,N |
| 안전 문구(S) | 37/39-26-61-60-36/37-24/25 |
| 위험 등급 | 9Aquatic Acute 1Aquatic Chronic 1Skin Sens. 1 |
| 기존화학 물질 | KE-33767 |
| 자연 발화 온도 | 402 °C |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 96-69-5(Hazardous Substances Data) |
용도
용도
4,4''-Thiobis(2-tert-butyl-5-methylphenol) is an antioxidant in the rubber and plastics industry. 4,4''-Thiobis(2-tert-butyl-5-methylphenol) is a radical inhibitor which prevents the thermal decomposition of the peracid. In addition, it is used as a stabilizer in polyethylene and polyolefin packaging materials for foodstuffs. Protection of light-colored rubber from oxidation and of nonstaining neoprene compounds against deterioration.
일반 설명
White or light gray to tan powder.