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Home> Hot Product Listed 2   > 2-Methyl-2,5-decanediol
59917-39-4 structure

2-Methyl-2,5-decanediol

CAS No.:59917-39-4
Molecular Weight:852.00458
Molecular Formula:BR2TE-2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1
InChkey
COFJBSXICYYSKG-FJFFLIEUSA-N
Canonical Smiles
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O
Isomers Smiles
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@
]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)
OC)O.OS(=O)(=O)O
Properties
Melting Point
>250ºC
Flash Point
150.5°C
Safety and Handling
Risk Statements
R40
Safety Statements
26-36
HazardClass
6.1(a)
PackingGroup
II
Transport
1544
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 59917-39-4 EC: 2-Methyl-2,5-decanediol ·ECHA C&L Inventory for CAS: CAS: 59917-39-4 EC: 2-Methyl-2,5-decanediol
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Serious eye damage, Category 1

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H318 Causes serious eye damage

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:852.00458g/mol
  • Molecular Formula:BR2TE-2
  • Exact Mass:851.377528
  • Monoisotopic Mass:851.377528
  • Complexity:1650
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:248
  • Heavy Atom Count:60
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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