Cas no 17701-76-7 (tert-Octyl isothiocyanate)
tert-Octyl isothiocyanate structure
Product Name:tert-Octyl isothiocyanate
CAS No:17701-76-7
MF:C9H17NS
MW:171.302981138229
MDL:MFCD00004817
CID:150629
PubChem ID:87255
Update Time:2025-09-18
tert-Octyl isothiocyanate Chemical and Physical Properties
Names and Identifiers
-
- Pentane,2-isothiocyanato-2,4,4-trimethyl-
- 2-isothiocyanato-2,4,4-trimethylpentane
- tert-Octyl isothiocyanate
- 1,1,3,3-tetramethyl-butyl isothiocyanate
- 1,1,3,3-Tetramethyl-butylisothiocyanat
- 2-Isothiocyanato-2,4,4-trimethyl-pentan
- Pentane,2-isothiocyanato-2,4,4-trimethyl
- t-octyl isothiocyanate
- t-Octyl- Isothiocyanate
- 1,1,3,3-Ttramethylbutyl isothiocyanate
- 1,1,3,3-tetramethylbutyl isothiocyanate
- tert-Octyl isothiocyate, 98%
- tert-Octyl isothiocyanate,94%
- NSC-65473
- EINECS 241-710-2
- DTXSID90170241
- NS00025834
- BP-12950
- NSC65473
- FT-0637592
- 2-Isothiocyanato-2,4,4-trimethylpentane #
- AI3-23336
- 17701-76-7
- NCIOpen2_000105
- AKOS000120645
- 1,1,3,3-tetramethyl-butyl isothiocyanate; tert-octyl isothiocyanate;
- 2-isothiocyanato-2,4,4-trimethyl-pentane
- Pentane, 2-isothiocyanato-2,4,4-trimethyl-
- t-octylisothiocyanate
- SCHEMBL11407871
- MFCD00004817
- NSC 65473
- UNII-YHD3M4V87V
- A812230
- tert-Octyl isothiocyanate, 97%
- YHD3M4V87V
-
- MDL： MFCD00004817
- Inchi： 1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
- InChI Key： KUGHMFIBHMZICO-UHFFFAOYSA-N
- SMILES： S=C=NC(C)(C)CC(C)(C)C
Computed Properties
- Exact Mass: 171.10800
- Monoisotopic Mass: 171.108
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 171
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 4.3
- Topological Polar Surface Area: 44.4A^2
Experimental Properties
- Color/Form: Uncertain
- Density: 1.199
- Boiling Point: 227.7°Cat760mmHg
- Flash Point: 69 °C
- Refractive Index: 1.483-1.487
- PSA: 44.45000
- LogP: 3.30400
- Solubility: Uncertain
tert-Octyl isothiocyanate Security Information
- Hazardous Material transportation number：2810
- Hazard Category Code： 36/37/38-20/21/22
- Safety Instruction： S36/37/39-S26
-
Hazardous Material Identification：
- HazardClass：6.1(b)
- PackingGroup：III
- Safety Term：6.1(b)
- Packing Group：III
- Risk Phrases：R36/37/38
- Packing Group：III
- Hazard Level：6.1(b)
- Storage Condition：0-6°C
tert-Octyl isothiocyanate Customs Data
- HS CODE：2930909090
- Customs Data：
China Customs Code:
2930909090Overview:
2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
tert-Octyl isothiocyanate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 009556-1g |
tert-Octylisothiocyanate |
17701-76-7 | 95% | 1g |
￡23.00 | 2022-03-01 | |
| Fluorochem | 009556-10g |
tert-Octylisothiocyanate |
17701-76-7 | 95% | 10g |
￡59.00 | 2022-03-01 | |
| Fluorochem | 009556-50g |
tert-Octylisothiocyanate |
17701-76-7 | 95% | 50g |
￡238.00 | 2022-03-01 | |
| Apollo Scientific | OR322032-2g |
tert-Octyl isothiocyanate |
17701-76-7 | 2g |
￡85.00 | 2022-10-08 | ||
| TRC | B509070-500mg |
tert-Octyl isothiocyanate |
17701-76-7 | 500mg |
$ 50.00 | 2022-06-07 | ||
| TRC | B509070-1g |
tert-Octyl isothiocyanate |
17701-76-7 | 1g |
$ 65.00 | 2022-06-07 | ||
| TRC | B509070-5g |
tert-Octyl isothiocyanate |
17701-76-7 | 5g |
$ 135.00 | 2022-06-07 | ||
| abcr | AB149940-10 g |
tert-Octyl isothiocyanate, 95%; . |
17701-76-7 | 95% | 10 g |
€143.40 | 2023-07-20 | |
| abcr | AB149940-50 g |
tert-Octyl isothiocyanate, 95%; . |
17701-76-7 | 95% | 50 g |
€413.70 | 2023-07-20 | |
| eNovation Chemicals LLC | Y1238339-1g |
Pentane, 2-isothiocyanato-2,4,4-trimethyl- |
17701-76-7 | 95% | 1g |
$240 | 2024-06-07 |
tert-Octyl isothiocyanate Related Literature
-
Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
-
Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
-
Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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