Basic information
- CAS
112-96-9- Standard SMILES
CCCCCCCCCCCCCCCCCCN=C=O- InChIKey
QWDQYHPOSSHSAW-UHFFFAOYSA-N- Molecular formula
- C19H37NO
- Average molar mass
- 295.5 g/mol
- Monoisotopic mass
- 295.2875148
Names & identifiers
- Preferred name
- Octadecyl isocyanate
- IUPAC
- 1-isocyanatooctadecane
- English name
- Octadecyl isocyanate
- Molecular formula
- C19H37NO
- Molecular weight
- 295.5
Names & synonyms
Octadecyl isocyanateOctadecane, 1-isocyanato-EINECS 204-019-7BRN 1791451DTXSID3038727EC 204-019-74-04-00-00834 (Beilstein Handbook Reference)RefChem:167704DTXCID1018727204-019-7QWDQYHPOSSHSAW-UHFFFAOYSA-N112-96-9
Show more names
odioi75%ISOCYANIC ACID N-OCTADECYL ESTERmonduroTonco-70baykanoloi
1-IsocyanatooctadecaneStearyl isocyanateMondur O1-Octadecyl isocyanateBaykanol OIn-Octadecyl isocyanateBykanol OIMillionate O
Database identifiers
- CAS
112-96-9- PubChem CID
- 66988
- DTXSID
DTXSID3038727- UNII
- QQ297B5H72
- EC Number
- 204-019-7
- Nikkaji
- J49.699E
Properties
Computed structural properties
- XLogP
- 9.8
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 17
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
Physical DescriptionLiquid; CBI
Physicochemical properties
- Melting point
- 15 · 15-16 °C (lit.)
- Boiling point
- 172 · 172-173 °C/5 mmHg (lit.)
- Density
- 0.847 g/mL · 0.847 g/mL at 25 °C (lit.)
- vapor pressure
- 1 mm · 1 mm Hg ( 154 °C)
- refractive index
- 20 · n20/D 1.45(lit.)
- Flash point
- 365 °F · 365 °F
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Benzene,Toluene
- form
- powder to lump to clear liquid
- color
- White or Colorless to Almost white or Almost colorless
- Specific Gravity
- 0.86 · 0.86
- Sensitive
- Moisture Sensitive
- InChI
- 1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
- InChIKey
- QWDQYHPOSSHSAW-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCN=C=O
- CAS DataBase Reference
- 112 · 112-96-9(CAS DataBase Reference)
- FDA UNII
- 297 B5H72 · QQ297B5H72
- NIST Chemistry Reference
- 1 · Octadecane, 1-isocyanato-(112-96-9)
- EPA Substance Registry System
- 1 · Octadecane, 1-isocyanato- (112-96-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H331-H315-H319-H335-H412
- Precautionary statements
- 501 · P501-P273-P270-P261-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-43
- Safety Statements
- 26 · 26-36/37-45
- RIDADR
- 2206 · UN 2206 6.1/PG 3
- WGK Germany
- 1 · 1
- RTECS
- 140000 · NR0140000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29291090 · 29291090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Toxicity
- 50 intravenous · LD50 intravenous in mouse: 100mg/kg
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (29.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 144 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Octadecane, 1-isocyanato-
Octadecane, 1-isocyanato- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octadecane, 1-isocyanato- 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: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10335
Hazard Classes and CategoriesAcute Tox. 4 (29.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NR0140000
- ridadr
- UN 2206 6.1/PG 3
- hs_code
- 29291090
- Toxicity
- LD50 intravenous in mouse: 100mg/kg
- risk_code
- 20/21/22-36/37/38-43
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 26-36/37-45
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301+H331-H315-H319-H335-H412
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P501-P273-P270-P261-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 2,500,000 - <4,000,000 lb
Consumer UsesOther
Industry UsesSurface modifier
General Manufacturing Information
Printing Ink Manufacturing
Octadecane, 1-isocyanato-: ACTIVE
Applications
UsesOctadecyl Isocyanate is a useful reagent for the surface modification of poly(Me methacrylate) (PMMA) to form PMMA surfaces terminated with well-ordered and highly crystalline octadecane chains.
UsesOctadecyl isocyanate can be used as a modifier:For cellulose nanocrystals in the synthesis of poly(butylene adipate-co-terephthalate) (PBAT) based nanocomposites with improved mechanical and rheological properties.For lignin to effectively incorporate the lignin fillers in polyurethane matrix to prepare composites.It can be reacted with various amines to synthesize variety of unsymmetrical urea derivatives.
UsesOctadecyl isocyanate (n-octadecyl isocyanate) was employed for chemical modification of:surface of cellulose nanocrystals to promote interfacial filler/matrix interactionspoly (2-hydroxyethyl methacrylate) (pHEMA) films, to investigate in vitro hemocompatibility assay using freshly drawn human whole bloodcellulose nanocrystals (or whiskers) and microfibrillated cellulose (MFC)
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北宥澄新材料科技有限公司17764017698 13163370568 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
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合肥天健化工有限公司551-65418679 15856988503;15837135945 · [email protected]
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四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉卡诺斯科技有限公司153-37111468 15337111468 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
Xunteng International Trading Co.,Limited—
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上海鑫圭生物科技有限公司15121041756 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Changzhou Fullone Chemical Co., Ltd.+86-13328197671 +86-13861172460 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海波以尔化工有限公司021-50182298 021-50180596 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
Related reactions
68 records
Compound notes
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